pith. sign in

arxiv: 2604.09140 · v1 · submitted 2026-04-10 · ❄️ cond-mat.mtrl-sci

Effects of Compression on the Local Iodine Environment in Dipotassium Zinc Tetraiodate(V) Dihydrate K2Zn(IO3)4.2H2O

Daniel Errandonea , Robin Turnbull , Hussien H. H. Osman , Zoulikha Hebboul , Pablo Botella , Neha Bura , Peijie Zhang , Jose Luis Rodrigo Ramon
show 3 more authors
Josu Sanchez-Martin Catalin Popescu Francisco J. Manjon
This is my paper

Pith reviewed 2026-05-10 17:07 UTC · model grok-4.3

classification ❄️ cond-mat.mtrl-sci
keywords high pressureiodatehypercoordinationmulticenter bondsDFTX-ray diffractionband gapcrystal structure
0
0 comments X

The pith

Under pressure, isolated IO3 groups in K2Zn(IO3)4.2H2O convert to connected IO6 units forming a 2D iodate network.

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

The paper investigates how squeezing changes the local environment around iodine atoms inside the crystal K2Zn(IO3)4.2H2O. It establishes that compression gradually replaces ordinary covalent bonds and secondary interactions with multicenter O-I-O bonds. This drives iodine to increase its coordination number, turning separate IO3 pyramids into IO6 units that link together into an extended flat sheet. The same pressure also strengthens multicenter bonds involving hydrogen, while the whole material compresses easily and its electronic band gap shrinks.

Core claim

The paper shows that pressure induces a progressive shift from primary covalent I-O bonds plus secondary halogen interactions to electron-deficient multicenter O-I-O bonds. This hypercoordination transforms isolated IO3 trigonal pyramids into IO6 units whose formation creates an infinite two-dimensional iodate network. Multicenter O-H-O bonds are promoted as well. The crystal exhibits a bulk modulus of 22 GPa and the band gap closes from 4.2 eV at ambient pressure to 3.4 eV at 20 GPa.

What carries the argument

Iodine hypercoordination that converts IO3 trigonal pyramids into IO6 units through O-I-O multicenter bonds.

Load-bearing premise

The electron topology analysis and DFT calculations correctly identify the shift to multicenter bonds and IO6 hypercoordination rather than reflecting a limitation of the chosen computational method.

What would settle it

High-pressure X-ray diffraction or neutron data showing that iodine coordination remains three rather than increasing toward six, or that the iodate units stay isolated instead of forming the predicted two-dimensional network.

Figures

Figures reproduced from arXiv: 2604.09140 by Catalin Popescu, Daniel Errandonea, Francisco J. Manjon, Hussien H. H. Osman, Jose Luis Rodrigo Ramon, Josu Sanchez-Martin, Neha Bura, Pablo Botella, Peijie Zhang, Robin Turnbull, Zoulikha Hebboul.

Figure 1
Figure 1. Figure 1: Crystal structure of K2Zn(IO3)4·2H2O represented using space group I2. K atoms are shown in green, Zn atoms in purple, O atoms in yellow, and H atoms in brown. Iodine atoms are located at two different Wyckoff positions in the crystal structure, and they are shown in blue (I1) and orange (I2). The coordination polyhedra are shown in the figure [PITH_FULL_IMAGE:figures/full_fig_p007_1.png] view at source ↗
Figure 2
Figure 2. Figure 2: (a) Local environment of [IO3] − units showing coordination polyhedra. (b) Projection of the crystal structure of K2Zn(IO3)4·2H2O along the b axis to emphasize the one￾dimensional channels (corners and center) occupied by K atoms. Only the Zn and I coordination polyhedra are shown. I1 (I2) atoms are shown in blue (orange), K atoms a in green, Zn atoms in purple, O atoms in yellow, and H atoms in brown. The… view at source ↗
Figure 5
Figure 5. Figure 5: Pressure dependence of the experimental (symbols) and calculated (lines) bond distance between iodine and oxygen atoms for both I1 (left) and I2 (right) atoms in K2Zn(IO3)4·2H2O. At 20 GPa, the two closest O atoms to both I1 and I2 atoms from neighbor IO3 molecules are within 2.25 – 2.35 Å, i.e. these long secondary bonds are only ca. 20% larger than the longest covalent bonds of the IO3 molecule, which ha… view at source ↗
Figure 6
Figure 6. Figure 6: (a) Layers formed by hypercoordinated IO6 molecules in K2Zn(IO3)4·2H2O at 20 GPa. I1 (I2) atoms are shown in blue (orange) and oxygen atoms in yellow. The bonds formed under compression are shown in green (2.25 – 2.35 Å) and red (2.5 – 2.7 Å). (b) The zigzag chain formed by the I-O bonds along the a-axis. Cations are located between layers [PITH_FULL_IMAGE:figures/full_fig_p017_6.png] view at source ↗
Figure 7
Figure 7. Figure 7: Theoretical pressure dependence of the I–O and H–O bond distances (left) and their corresponding ES values (right) in K2Zn(IO3)4·2H2O [PITH_FULL_IMAGE:figures/full_fig_p019_7.png] view at source ↗
Figure 8
Figure 8. Figure 8: ES vs ET map showing the evolution of the I–O bonds in K2Zn(IO3)4·2H2O. At 0 GPa all I–O bonds are in the covalent region. It must be also mentioned that the pressure dependence of the bond lengths and ES values in H–O bonds also tend to the formation of linear or quasi-linear O– H–O bonds from the original covalent H–O bond and the O···H hydrogen bonds. It has been already suggested46 that the strengtheni… view at source ↗
read the original abstract

Combining X-ray diffraction with density-functional theory and electron topology calculations we found that pressure substantially modifies the bonding in K2Zn(IO3)4.2H2O. We discovered that under compression there is a progressive change from primary covalent I-O bonds and secondary halogen I-O interactions towards O-I-O electron-deficient multicenter bonds. Because of this, iodine hypercoordination converts IO3 trigonal pyramids towards IO6 units. The formation of these IO6 units breaks the typical isolation of iodate molecules forming an infinite two-dimensional iodate network. Hypercoordination influences the hydrogen atoms too, such that multicenter O-H-O bonds are also promoted with increasing pressure. We have determined that K2Zn(IO3)4.2H2O is one of the most compressible iodates studied to date, with a bulk modulus of 22(3) GPa. The pressure-induced structural changes strongly modify the electronic structure as shown by optical-absorption measurements and band-structure calculations. The band-gap energy closes from 4.2(1) eV at ambient pressure to 3.4(1) eV at 20 GPa.

Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, simulated authors' rebuttal, and a circularity audit. Tearing a paper down is the easy half of reading it; the pith above is the substance, this is the friction.

Referee Report

1 major / 1 minor

Summary. The manuscript combines high-pressure X-ray diffraction experiments, DFT calculations, and electron topology analysis (QTAIM/ELF) to investigate structural and bonding changes in K2Zn(IO3)4.2H2O. It reports that compression drives a progressive shift from primary covalent I-O bonds plus secondary halogen interactions to electron-deficient multicenter O-I-O bonds, converting IO3 trigonal pyramids into IO6 units and forming an extended two-dimensional iodate network; similar multicenter O-H-O bonding is promoted for hydrogen. The material is found to be highly compressible with a bulk modulus of 22(3) GPa, and the electronic structure is modified such that the optical band gap closes from 4.2(1) eV to 3.4(1) eV by 20 GPa.

Significance. If the bonding reinterpretation is robust, the work offers a concrete example of pressure-induced hypercoordination and network formation in iodates, which is relevant to high-pressure chemistry and materials design. The integration of XRD data with DFT-derived electron topology and optical measurements provides a multi-probe view of the pressure response, and the reported low bulk modulus is a clear, falsifiable experimental result.

major comments (1)
  1. The central claim that pressure induces a shift to O-I-O multicenter bonds and IO6 hypercoordination rests on QTAIM and ELF analysis performed on densities from standard GGA-DFT calculations. Because GGA functionals are known to underbind or mischaracterize weak secondary interactions and hypervalent character in iodine compounds, the observed changes in bond critical points and delocalization indices could be method-dependent. Explicit tests against hybrid functionals, meta-GGAs, or dispersion-corrected variants are required to establish that the multicenter-bond assignment is physical rather than an artifact of the chosen computational setup.
minor comments (1)
  1. The bulk-modulus value is given with an uncertainty (22(3) GPa), but the fitting procedure, pressure range, and number of data points used in the equation-of-state fit are not detailed in the provided text; this information should be added for reproducibility.

Simulated Author's Rebuttal

1 responses · 0 unresolved

We thank the referee for their careful reading of our manuscript and for the constructive comment on the computational methodology. We appreciate the positive assessment of the work's significance and address the major comment below. We will revise the manuscript to incorporate additional validation as requested.

read point-by-point responses

  1. Referee: The central claim that pressure induces a shift to O-I-O multicenter bonds and IO6 hypercoordination rests on QTAIM and ELF analysis performed on densities from standard GGA-DFT calculations. Because GGA functionals are known to underbind or mischaracterize weak secondary interactions and hypervalent character in iodine compounds, the observed changes in bond critical points and delocalization indices could be method-dependent. Explicit tests against hybrid functionals, meta-GGAs, or dispersion-corrected variants are required to establish that the multicenter-bond assignment is physical rather than an artifact of the chosen computational setup.

    Authors: We agree that the referee raises a valid point regarding potential functional dependence in the QTAIM and ELF analyses. While the pressure-induced structural evolution (including I-O distance changes and network formation) is independently confirmed by our experimental high-pressure XRD data, we recognize the value of testing the electron topology results. In the revised manuscript we will add calculations using the hybrid HSE06 functional (and, where computationally feasible, a dispersion-corrected variant) at selected pressure points. These will demonstrate that the key features—the emergence of new bond critical points indicative of O-I-O multicenter bonding and the associated changes in delocalization indices—remain qualitatively consistent. We will include a brief discussion of functional choice and its implications for hypervalent iodine systems, together with the new results in the methods and results sections (or as supplementary material). revision: yes

Circularity Check

0 steps flagged

No significant circularity detected in the derivation chain

full rationale

The paper derives its central claims about pressure-induced bonding changes (shift from covalent I-O plus secondary interactions to multicenter O-I-O bonds, IO3 to IO6 hypercoordination, and 2D network formation) directly from independent experimental XRD structural data combined with standard DFT electron-density computations and topology analysis (QTAIM/ELF). No load-bearing step reduces a prediction to a fitted parameter by construction, invokes a self-citation as the sole justification for a uniqueness theorem, or smuggles an ansatz via prior work. The reported bulk modulus of 22(3) GPa is a separate fitted quantity from compressibility data and is not used to derive the bonding interpretation. The derivation is self-contained against external benchmarks such as conventional DFT functionals and experimental optical measurements.

Axiom & Free-Parameter Ledger

1 free parameters · 1 axioms · 0 invented entities

The claims rest on standard DFT assumptions for bonding analysis and a fitted bulk modulus from P-V data; no new entities are postulated.

free parameters (1)
  • bulk modulus = 22(3) GPa
    Fitted parameter from experimental pressure-volume data obtained via XRD.
axioms (1)
  • domain assumption DFT calculations with chosen functional and basis accurately capture the electron topology and bonding changes under pressure
    Invoked to interpret the shift from covalent to multicenter bonds and the band structure evolution.

pith-pipeline@v0.9.0 · 5573 in / 1285 out tokens · 56405 ms · 2026-05-10T17:07:46.257570+00:00 · methodology

discussion (0)

Sign in with ORCID, Apple, or X to comment. Anyone can read and Pith papers without signing in.

Reference graph

Works this paper leans on

52 extracted references · 52 canonical work pages

  1. [1]

    The halogen bond

    Cavallo, G.; Metrangolo, P .; Milani, R.; Pilat, T.; Priimagi, A.; Resnat, G.; Terraneo, G. The halogen bond. Chem. Rev. 2016, 116, 2478 –2601. DOI: 10.1021/acs.chemrev.5b00484

    work page doi:10.1021/acs.chemrev.5b00484 2016

  2. [2]

    A review on the advancements in the characterization of the high-pressure properties of iodates

    Liang, A.; Turnbull, R.; Errandonea, D. A review on the advancements in the characterization of the high-pressure properties of iodates . Prog. Mater. Sci. 2023, 136, 101092. DOI: 10.1016/j.pmatsci.2023.101092

    work page doi:10.1016/j.pmatsci.2023.101092 2023

  3. [3]

    Application of the Functional Approach to Bond Variations under Pressure

    Gutmann, V .; Mayer, H. Application of the Functional Approach to Bond Variations under Pressure. In: Bonding and Compounds of Less Abundant Metals. Structure and Bonding, V ol. 31, p.p. 50 -63, Springer, Berlin - Heidelberg, 2021. https://doi.org/10.1007/3-540-07964-5_35

    work page doi:10.1007/3-540-07964-5_35 2021

  4. [4]

    Pressure- induced hypercoordination of iodine and dimerization of I 2O6H in strontium di- iodate hydrogen-iodate (Sr(IO3)2HIO3)

    Errandonea, D.; Osman, H.H.H.; Turnbull, R., Diaz-Anichtchenko, D.; Liang, A.; Sanchez-Martin, J.; Popescu, C.; Jiang, D.; Song, H.; Wang, Y .; Manjón, F .J. Pressure- induced hypercoordination of iodine and dimerization of I 2O6H in strontium di- iodate hydrogen-iodate (Sr(IO3)2HIO3). Materials Today Advances 2024, 22, 100495. DOI: 10.1016/j.mtadv.2024.100495

    work page doi:10.1016/j.mtadv.2024.100495 2024

  5. [5]

    Rethinking polyiodides: the role of electron -deficient multicenter bonds

    Savastano, M.; Osman, H.H.; Vegas, A.; Manjón, F .J. Rethinking polyiodides: the role of electron -deficient multicenter bonds . Chem. Commun. 2024, 60, 12677- 12689. DOI: 10.1039/D4CC02832E

    work page doi:10.1039/d4cc02832e 2024

  6. [6]

    Electron -Deficient Multicenter Bonding in Phase Change Materials: A Chance for Reconciliation

    Manjón, F .J.; Osman, H.H.; Savastano, M.; Vegas, A. Electron -Deficient Multicenter Bonding in Phase Change Materials: A Chance for Reconciliation. Materials 2024, 17, 2840. DOI: 10.3390/ma17122840

    work page doi:10.3390/ma17122840 2024

  7. [7]

    Manjón, F

    Osman, H.H.; Otero-de-la-Roza, A.; Munoz, A.; Rodríguez-Hernandez, P. ; Manjón, F. J. Electron-deficient multicenter bonding in pnictogens and chalcogens: 30 Mechanism of formation . J. Mater. Chem. C 2024, 12, 10447- 10474. DOI: 10.1039/D4TC00604F

    work page doi:10.1039/d4tc00604f 2024

  8. [8]

    Muñoz, A.; Manjón, F .J.; A Unified Theory of Electron-Rich and Electron-Deficient Multicenter Bonds in Molecules and Solids: A Change of Paradigms

    Osman, H.H.; Rodríguez-Hernández, P. ; Muñoz, A.; Manjón, F .J.; A Unified Theory of Electron-Rich and Electron-Deficient Multicenter Bonds in Molecules and Solids: A Change of Paradigms . J. Mater. Chem. C 2025, 13, 3774 -3803. DOI: 10.1039/D4TC04441J

    work page doi:10.1039/d4tc04441j 2025

  9. [9]

    Muñoz, A.; Yousef, I.; Hebboul, Z.; Errandonea, D., Pressure-induced phase transition and increase of oxygen-iodine coordination in magnesium iodate

    Liang, A.; Turnbull, R.; Popescu, C.; Manjón, F .J.; Bandiello, E.; Rodriguez- Hernandez, P. ; Muñoz, A.; Yousef, I.; Hebboul, Z.; Errandonea, D., Pressure-induced phase transition and increase of oxygen-iodine coordination in magnesium iodate . Phys. Rev. B 2022, 105, 054105. DOI: 10.1103/PhysRevB.105.054105

    work page doi:10.1103/physrevb.105.054105 2022

  10. [10]

    Venkatakrishnan, K.; Vaitheeswaran, G.; Errandonea, D

    Liang, A.; Shi, L.T.; Turnbull, R.; Manjón, F .J.; Ibáñez, J.; Popescu, C.; Jasmin, M.; Singh, J. Venkatakrishnan, K.; Vaitheeswaran, G.; Errandonea, D. Pressure-induced band-gap energy increase in a metal iodate . Phys. Rev. B 2022, 106, 235203. DOI: 10.1103/PhysRevB.106.235203

    work page doi:10.1103/physrevb.106.235203 2022

  11. [11]

    Liang, A

    Turnbull, R.; Platas, J.G.; Muñoz, A.; Sánchez-Martín, J.; Jasmin, M.; Garbarino, G.; Errandonea, D. ; Liang, A. Pyramidal inversion in the solid state. Inorganic Chemistry Frontiers 2024, 11, 6316-6325. DOI: 10.1039/D4QI01021C

    work page doi:10.1039/d4qi01021c 2024

  12. [12]

    Popescu, C.; Rodríguez-Hernández, P

    Turnbull, R.; González-Platas, J.; Liang, A.; Jiang, D.; Wang, Y. ; Popescu, C.; Rodríguez-Hernández, P. ; Muñoz, A.; Ibáñez, J.; Errandonea, D. Pressure-induced phase transition and band-gap decrease in semiconducting Na 3Bi(IO3)6. Results in Physics 2023, 44, 106156. DOI: 10.1016/j.rinp.2022.106156

    work page doi:10.1016/j.rinp.2022.106156 2023

  13. [13]

    Effects of compression on the halogen bonding of iodic acid – a neutron diffraction study

    Jones, R.; Bull, C.L.; Marshall, W.G.; Pulham, C.R.; Allan, D.R. Effects of compression on the halogen bonding of iodic acid – a neutron diffraction study. High Pressure Research 2024, 44, 504-517. DOI: 10.1080/08957959.2024.2428201

    work page doi:10.1080/08957959.2024.2428201 2024

  14. [14]

    Explorations of new second-order nonlinear optical materials in the K(I) - M(II) - I(V) - O systems

    Xin, L.P .; Chunli, H.; Xiang X.; Ruiyao, W.; Fu, S.C.; Gao, M.J. Explorations of new second-order nonlinear optical materials in the K(I) - M(II) - I(V) - O systems. Inorg. Chem. 2010, 49, 4599-4605. DOI: 10.1021/ic100234e

    work page doi:10.1021/ic100234e 2010

  15. [15]

    E 2010, 66, i22-i23

    Fabry, J.; Krupkova, R.; Cisarova, I.; Dipotassium zinc tetraiodate(V) dihydrate, Acta Cryst. E 2010, 66, i22-i23. DOI: 10.1107/S1600536810006008

    work page doi:10.1107/s1600536810006008 2010

  16. [16]

    Klotz, S.; Chervin, J.- C.; Munsch, P .; Marchand, G. L. Hydrostatic Limits of 11 Pressure Transmitting Media. J. Phys. D: Appl. Phys. 2009, 42, 075413. DOI: 10.1088/0022-3727/42/7/075413

    work page doi:10.1088/0022-3727/42/7/075413 2009

  17. [17]

    Compression curves of transition metals in the Mbar range: Experiments and projector augmented-wave calculations

    Dewaele, A.; Torrent, M.; Loubeyre, P .; Mezouar, M. Compression curves of transition metals in the Mbar range: Experiments and projector augmented-wave calculations. Phys. Rev. B 2008, 78, 104102. DOI: 10.1103/PhysRevB.78.104102 31

    work page doi:10.1103/physrevb.78.104102 2008

  18. [18]

    K.; Bell, P

    Mao, H. K.; Bell, P . M.; Shaner, J. W.; Steinberg, D. J. Specific Volume Measurements of Cu, Mo, Pd, and Ag and Calibration of the Ruby R, Fluorescence Pressure Gauge from 0.06 to 1 Mbar. J. Appl. Phys. 1978, 49, 3276–3283. DOI: 10.1063/1.325277

    work page doi:10.1063/1.325277 1978

  19. [19]

    Powder Diffr

    Fauth, F .; P er al, I.; P opescu, C .; Knapp , M. The New Material Science P owder Diffraction Beamline at ALBA Synchrotron. Powder Diffr. 2013, 28, S360– S370. DOI: 10.1017/S0885715613000900

    work page doi:10.1017/s0885715613000900 2013

  20. [20]

    Zr-based bulk metallic glass as a cylinder material for high pressure apparatuses

    P r e s c h e r , C . ; P r a k a p e n k a , V . B . D I O P T A S : a p r o g r a m f o r r e d u c t i o n o f t w o- dimensional X-ray diffraction data and data exploration. High Pressure Res. 2015, 35, 223– 230. DOI: 10.1080/08957959.2015.1059835

    work page doi:10.1080/08957959.2015.1059835 2015

  21. [21]

    Recent Advances in Magnetic Structure Determination by Neutron Powder Diffraction

    Rodríguez-Carvajal, J. Recent Advances in Magnetic Structure Determination by Neutron Powder Diffraction. Phys. B 1993, 192, 55– 69. DOI: 10.1016/0921 - 4526(93)90108-I

    work page doi:10.1016/0921 1993

  22. [22]

    A.; Errandonea, D.; Martinez -Garcia, D.; Fages, V

    Segura, A.; Sans, J. A.; Errandonea, D.; Martinez -Garcia, D.; Fages, V . High conductivity of Ga -doped rock -salt ZnO under pressure: hint on deep -ultraviolet- transparent conducting oxides. Appl. Phys. Lett. 2006, 88, 011910 . DOI: 10.1063/1.2161392

    work page doi:10.1063/1.2161392 2006

  23. [23]

    & Furthmüller, J

    Kresse, G.; Furthmüller, J. Efficient iterative schemes for ab initio total -energy calculations using a plane-wave basis set. Phys. Rev. B 1996, 54, 11169–11186. DOI: 10.1103/PhysRevB.54.11169

    work page doi:10.1103/physrevb.54.11169 1996

  24. [24]

    Kresse, G.; Furthmüller, Efficiency of ab -initio total energy calculations for metals and semiconductors using a plane -wave basis set. Comput. Mater. Sci., 1996, 6, 15–50. DOI: 10.1016/0927-0256(96)00008-0

    work page doi:10.1016/0927-0256(96)00008-0 1996

  25. [25]

    Kresse, D

    Kresse , G.; Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 1999, 59, 1758 –1775. DOI: 10.1103/PhysRevB.59.1758

    work page doi:10.1103/physrevb.59.1758 1999

  26. [26]

    Perdew, K

    Perdew, J.P .; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 1996, 77, 3865–3868. DOI: 10.1103/PhysRevLett.77.3865

    work page doi:10.1103/physrevlett.77.3865 1996

  27. [27]

    Blöchl Projector augmented-wave method Physical Review B 50 (1994) 17953, https://doi.org/10.1103/PhysRevB.50.17953

    Blöchl, P .E. Projector augmented-wave method. Phys. Rev. B 1994, 50, 17953– 17979. DOI: 10.1103/PhysRevB.50.17953

    work page doi:10.1103/physrevb.50.17953 1994

  28. [28]

    Perdew, J.P .; Ruzsinszky, A.; Csonka, G.I.; Vydrov, O.A.; Scuseria, G.E.; Constantin, L.A.; Zhou, X.; Burke, K.; Restoring the density -gradient expansion for exchange in solids and surfaces. Phys. Rev. Lett. 2008, 100, 136406. DOI: 0.1103/PhysRevLett.100.136406 32

    work page 2008

  29. [29]

    Grimme, J

    Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, S. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT -D) for the 94 elements H-Pu. J. Chem. Phys. 2010, 132, 154104. DOI: 10.1063/1.3382344

    work page doi:10.1063/1.3382344 2010

  30. [30]

    Monkhorst; J.D

    Monkhorst H.J.; Pack, J.D. Special points for Brillouin -zone integrations. Phys. Rev. B 1976, 13, 5188–5192. DOI: 10.1103/PhysRevB.13.5188

    work page doi:10.1103/physrevb.13.5188 1976

  31. [31]

    Bader, R. F . W. Atoms in molecules: a quantum theory, Clarendon Press, Oxford, 1990

    work page 1990

  32. [32]

    CRITIC2: A program for real - space analysis of quantum chemical interactions in solids

    Otero -de-la-Roza, A.; Johnson, E.R.; Luaña, V . CRITIC2: A program for real - space analysis of quantum chemical interactions in solids. Comput. Phys. Commun. 2014, 185, 1007–1018. DOI: 10.1016/j.cpc.2013.10.026

    work page doi:10.1016/j.cpc.2013.10.026 2014

  33. [33]

    Electron localization and delocalization indices for solids

    Baranov, A.I.; Kohout, M. Electron localization and delocalization indices for solids. J. Comput. Chem. 2011, 32, 2064-2076. DOI: 10.1002/jcc.21784

    work page doi:10.1002/jcc.21784 2011

  34. [34]

    F .; Lötfering, J.; Golub, P .; Gatti,C.; Raty, J.-Y

    Wuttig, M.; Schön, C. F .; Lötfering, J.; Golub, P .; Gatti,C.; Raty, J.-Y. Revisiting the Nature of Chemical Bonding in Chalcogenides to Explain and Design their Properties. Adv. Mater. 2023, 35, 2208485, DOI: 10.1002/adma.202208485

    work page doi:10.1002/adma.202208485 2023

  35. [35]

    Advanced capabilities for materials modelling with

    Giannozzi, P .; Andreussi, O.; Brumme, T.; Bunau, O.; Nardelli, M. B.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Cococcioni, M.; Colonna, N.; Carnimeo, I.; Dal Corso, A.; de Gironcoli, S.; Delugas, P .; DiStasio, R. A., Jr; Ferretti, A.; Floris, A.; Fratesi, G.; Fugallo, G.; Gebauer, R.; Gerstmann, U.; Giustino, F .; Gorni, T.; Jia, J.; Kawamura...

    work page doi:10.1088/1361-648x/aa8f79 2017

  36. [36]

    Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions

    Mostofi, A.A.; Yates, J.R.; Lee, Y .S.; Souza, I.; Vanderbilt, D.; Marzari, N. Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions. Comput. Phys. Commun. 2008, 178, 685–699. DOI: 0.1016/j.cpc.2007.11.016

    work page 2008

  37. [37]

    Pseudopotentials periodic table: From H to Pu,

    Dal Corso, A. Pseudopotentials periodic table: From H to Pu, Comput. Mater. Sci. 2014, 95, 337–350. DOI: 10.1016/j.commatsci.2014.07.043

    work page doi:10.1016/j.commatsci.2014.07.043 2014

  38. [38]

    Quantitative Electron Delocalization in Solids from Maximally Localized Wannier Functions

    Otero -de-la-Roza, A.; Martín Pendás, A.; Johnson, E.R. Quantitative Electron Delocalization in Solids from Maximally Localized Wannier Functions. J. Chem. Theory Comput. 2018, 14, 4699–4710. DOI: 0.1021/acs.jctc.8b00549

    work page 2018

  39. [39]

    VESTA 3 for three -dimensional visualization of crystal, volumetric and morphology data

    Momma, K.; Izumi, F . VESTA 3 for three -dimensional visualization of crystal, volumetric and morphology data. J. Appl. Cryst. 2011, 44, 1272 –1276. DOI: 0.1107/S0021889811038970 33

    work page 2011

  40. [40]

    VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code

    Wang, V .; Xu, N.; Liu, J.C.; Tang, G.; Geng, W.T. VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code. Comput. Phys. Commun. 2021, 267, 108033. DOI: 0.1016/j.cpc.2021.108033

    work page arXiv 2021

  41. [41]

    In situ high- pressure synchrotron X-ray diffraction study of the structural stability in NdVO4 and LaVO4

    Errandonea, D.; Popescu, C.; Achary, S.N.; Tyagi, A.K.; Bettinelli, M. In situ high- pressure synchrotron X-ray diffraction study of the structural stability in NdVO4 and LaVO4. Materials Research Bulletin 2014. 50, 279-284. DOI: 10.1016/j.materresbull.2013.10.047

    work page doi:10.1016/j.materresbull.2013.10.047 2014

  42. [42]

    PASCal Python: A Principal Axis Strain Calculator

    Lertkiattrakul, M.; Evans, M.L.; Cliffe, M.J. PASCal Python: A Principal Axis Strain Calculator. JOSS 2023, 8, 5556. DOI: 10.21105/joss.05556

    work page doi:10.21105/joss.05556 2023

  43. [43]

    A relation between internuclear distances and bond force constants

    Badger, R.M. A relation between internuclear distances and bond force constants. J. Chem. Phys. 1934, 2, 128-131. DOI: 10.1063/1.1749433

    work page doi:10.1063/1.1749433 1934

  44. [44]

    Physical Review , author =

    Birch, F . Finite Elastic Strain of Cubic Crystals . Phys. Rev. 1947, 71, 809– 824. DOI: 10.1103/PhysRev.71.809

    work page doi:10.1103/physrev.71.809 1947

  45. [45]

    Structural and vibrational study of Zn(IO 3)2 combining high-pressure experiments and density -functional theory

    Liang, A.; Popescu, C.; Manjón, F .J.; Rodriguez-Hernandez, P .; Muñoz, A.; Hebboul, Z.; Errandonea, D. Structural and vibrational study of Zn(IO 3)2 combining high-pressure experiments and density -functional theory. Phys. Rev. B 2012, 103, 054102, DOI: 10.1103/PhysRevB.103.054102

    work page doi:10.1103/physrevb.103.054102 2012

  46. [46]

    Crabtree, R. H. Hypervalency, secondary bonding and hydrogen bonding: siblings under the skin. Chem. Soc. Rev. 2017, 46, 1720 - 1729. DOI: 10.1039/C6CS00688D

    work page doi:10.1039/c6cs00688d 2017

  47. [47]

    C.; Orpen, A

    Starbuck, J.; Norman, N. C.; Orpen, A. G. Secondary bonding as a potential design element for crystal engineering. New J. Chem. 1999, 23, 969-972. DOI: 10.1039/A906352H

    work page doi:10.1039/a906352h 1999

  48. [48]

    Synthesis and Characterization of Lithium Pyrocarbonate (Li 2[C2O5]) and Lithium Hydrogen Pyrocarbonate (Li[HC2O5])

    Spahr, D.; Bayarjargal, L.; Bykov, M.; Brüning, L.; Jurzick, P -L-: Milman, V .; Giordano, N.; Mezouar, M.; Winkler, B. Synthesis and Characterization of Lithium Pyrocarbonate (Li 2[C2O5]) and Lithium Hydrogen Pyrocarbonate (Li[HC2O5]). Angew. Chem. Int. Ed. 2024, 63, e202409822. DOI: 10.1002/anie.202409822

    work page doi:10.1002/anie.202409822 2024

  49. [49]

    How to Correctly Determine the Bandgap Energy of Modified Semiconductor Photocatalysts Based on UV –Vis Spectra

    Makuła, P .; Pacia, M.; Macyk, W. How to Correctly Determine the Bandgap Energy of Modified Semiconductor Photocatalysts Based on UV –Vis Spectra. J. Phys. Chem. Lett. 2018, 9, 6814– 6817, DOI: 10.1021/acs.jpclett.8b02892

    work page doi:10.1021/acs.jpclett.8b02892 2018

  50. [50]

    Muñoz, A.; Segura, A.; Errandonea, D

    Garg, A.B.; Vie, D.; Rodriguez-Hernandez, P. ; Muñoz, A.; Segura, A.; Errandonea, D. Accurate Determination of the Bandgap Energy of the Rare-Earth Niobate Series. J. Phys. Chem. Letters 2023, 14, 1762-1768, DOI: 10.1021/acs.jpclett.3c00020

    work page doi:10.1021/acs.jpclett.3c00020 2023

  51. [51]

    Effect of intrinsic point defects on the catalytic and electronic 34 properties of Cu2WS4 single layer: Ab initio calculations

    Ouahrani, T.; Boufatah, R.M.; Benaissa, M.; Morales-García, A.; Badawi, M.; Errandonea, D. Effect of intrinsic point defects on the catalytic and electronic 34 properties of Cu2WS4 single layer: Ab initio calculations. Phys. Rev. Materials 2023, 7, 025403. DOI: 10.1103/PhysRevMaterials.7.025403

    work page doi:10.1103/physrevmaterials.7.025403 2023

  52. [52]

    General relationship between the band-gap energy and iodine - oxygen bond distance in metal iodates

    Liang, A.; Turnbull, R.; Rodríguez-Hernandez, P.; Muñoz, A.; Jasmin, M.; Shi, L.T.; Errandonea, D. General relationship between the band-gap energy and iodine - oxygen bond distance in metal iodates . Phys. Rev. Materials 2022, 6, 044603. DOI: 10.1103/PhysRevMaterials.6.044603 35 For Table of Contents Only

    work page doi:10.1103/physrevmaterials.6.044603 2022