Influence of Magnetic Anisotropy on the Ground State of [CH$_3$NH$_3$]Fe(HCOO)$_3$: Insights into the Improper Modulated Magnetic Structure

Laura Ca\~nadillas-Delgado; Lidia Mazzuca; Matthew J. Cliffe; Oscar Fabelo; Sanliang Ling

REVIEW 3 major objections 5 minor 6 references

Influence of Magnetic Anisotropy on the Ground State of [CH$_3$NH$_3$]Fe(HCOO)$_3$: Insights into the Improper Modulated Magnetic Structure

T0 review · 3 major / 5 minor · reviewed 2026-08-11 · deepseek-v4-flash

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Pith's one-line read The iron(II) formate perovskite [CH3NH3]Fe(HCOO)3 orders its spins strictly in the ab plane along [110] with no modulation of moment size or direction, making its magnetic incommensurability improper rather than proper.

desk verdict Solid structural characterization of a new Fe formate perovskite modulated phase, but the magnetic structure and anisotropy story rest on constrained refinements that need scrutiny. read the letter →

arxiv 2412.14365 v1 pith:RROSJAFG submitted 2024-12-18 cond-mat.mtrl-sci cond-mat.str-el

Laura Cañadillas-Delgado , Lidia Mazzuca , Sanliang Ling , Matthew J. Cliffe , Oscar Fabelo This is my paper · ORCID

classification cond-mat.mtrl-scicond-mat.str-el PACS 75.25.-m75.30.Gw75.50.Ee

keywords hybridorganic-inorganicperovskiteformateincommensuratestructuralmodulationmagneticsuperspacegroupimproperincommensurabilityanisotropyneutrondiffractionantiferromagneticorder

verification ladder T0 review T1 audit T2 compute T3 formal

The pith

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

The reading

The paper asks whether the iron formate perovskite [CH3NH3]Fe(HCOO)3, an isomorph of the nickel and cobalt compounds, also carries an incommensurate magnetic ripple in its ground state. It finds that it does not: on cooling, the material develops two structural modulations, but its Fe moments lock into a strictly antiferromagnetic arrangement confined to the $ab$ plane and pointing mainly along $[1\,1\,0]$, with no variation in size or orientation from site to site. The incommensurability is therefore improper: the nuclear lattice is modulated while the spins are not. The authors connect this to magnetic anisotropy, arguing that Fe(II) has a strong preferred spin direction while Ni(II) is nearly isotropic, and that this difference selects the spin orientation and suppresses proper magnetic modulation.

What carries the argument

The load-bearing object is the magnetic superspace group $Pnma.1(00\gamma)0s0$, an extension of the space group $Pnma$ that adds one continuous coordinate $t$ for the phase of the modulation. In this description the Fe magnetic structure splits into six modes: three constant components that set the average moment direction and three sinusoidal modes whose amplitudes would produce a proper magnetic modulation along $t$. The central mechanistic step is showing that only the constant modes are activated, so that the spins track the average structure and do not ripple with the nuclear wave. A supporting mechanism is the magnetic anisotropy landscape computed with non-collinear density functional theory including spin-orbit coupling, which shows a clear energy ordering of spin directions for Fe and essentially none for Ni.

What would settle it

A neutron diffraction experiment on a deuterated sample, or one with enough counting time to resolve the symmetry-forbidden 1 1 1 reflection, that lets the out-of-plane moment refine without constraints: a clearly nonzero $M_z$, or a statistically better fit in the competing $Pn'ma'$ model, would falsify the claim that moments lie strictly in the $ab$ plane along $[1\,1\,0]$.

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Extended reading notes

Core claim

The paper claims that in [CH3NH3]Fe(HCOO)3 the Fe magnetic moments form a strictly antiferromagnetic, commensurate ($k=0$) structure described by the magnetic superspace group $Pnma.1(00\gamma)0s0$, with moments lying in the $ab$ plane and pointing mainly along $[1\,1\,0]$. The three sinusoidal magnetic modes that would make the moments vary in size or orientation with the modulation coordinate do not improve the fit, so the magnetic incommensurability is improper: the nuclear lattice is modulated but the spins are not. This places the Fe compound in the same superspace-group family as the Ni analogue, yet with moments perpendicular to those of the Ni and Co compounds, where weak ferromagnetic canting and, for Ni, proper magnetic modulation occur. Density functional calculations are used to argue that Fe(II) carries strong magnetic anisotropy while Ni(II) is effectively isotropic, which the authors take to explain the different spin orientations.

Load-bearing premise

The conclusion depends on choosing one magnetic symmetry model (Pnma.1) over a close competitor using a few weak magnetic reflections in data with heavy hydrogen background, and on a calculated anisotropy whose easy direction is near, but not exactly, the observed spin axis.

Editorial extensions

If this is right

The iron compound becomes a clear example of improper magnetic incommensurability in a coordination polymer: the nuclear modulation is incommensurate while the magnetic order is a commensurate $k=0$ antiferromagnet.
The $Pnma.1$ symmetry forbids any net moment, which is consistent with the flat magnetization plateau and linear field dependence up to 5 T at 2 K.
Metal substitution emerges as a switch: replacing Ni by Fe changes the spin orientation by about 90 degrees and turns off the proper magnetic modulation, so the magnetic anisotropy of the B-site metal is a design parameter.
The increasing modulation onset temperatures from Ni (84 K) to Co (128 K) to Fe (170 K) suggest that less electronegative B-site metals stabilize modulated structures at higher temperatures, a trend the authors propose for tuning future frameworks.

Reading between the lines

Editorial extensions of the paper, not claims the author makes directly.

Beyond the paper: the calculated easy axis for Fe is $[1\,0\,0]$, while the refined moments point mainly along $[1\,1\,0]$; a fully self-consistent calculation that includes the modulated coordinates and orbital moments would show whether anisotropy alone predicts the observed 45-degree offset.
Beyond the paper: the paper stops at magnetization and neutron data, so dielectric spectroscopy through the 17 K magnetic lock-in is an obvious next measurement; a dielectric anomaly there would indicate magnetoelectric coupling mediated by the improper magnetic structure.
Beyond the paper: by the paper's own logic, sweeping a magnetic field on the Fe compound should not reproduce the first-cycle hysteresis anomaly seen in the Ni compound, because there are no proper magnetic modes to suppress; observing such an anomaly would require revisiting the model.
Beyond the paper: the metal-site control could be tested by synthesizing Fe-doped Ni solid solutions across the full composition range and locating where the spin direction switches from c-axis to ab-plane behavior.

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Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, and a circularity audit.

Desk Editor's Note

read the letter

The structural work here is the strong part. The authors establish two new nuclear phase transitions in [CH3NH3]Fe(HCOO)3 at 170 K and 75 K, with incommensurate wave vectors q1 = 0.1662c* and q2 = 0.1425c*, distinct from the Co and Ni analogues. The superspace refinements against single-crystal neutron data look careful, the phase sequence is convincing, and the data are deposited. That alone makes this a useful contribution to the aperiodic coordination-polymer literature.

The magnetic part is more fragile. The choice of Pnma.1 over Pn'ma' rests on R-factors of 15–20% in a difference pattern with a substantial hydrogen background, and the decisive 1 1 1 reflection is weak and reported absent rather than confidently measured. The single-crystal refinement constrains Mz to zero and the moment magnitude to 4 µB because unconstrained refinements would not converge. Those constraints are justified by the magnetometry, but they mean the strictly-ab-plane, strictly-AFM picture is not as secure as the abstract implies. Likewise, the claim that the structure is an improper modulated magnet (rather than one with a small proper modulation) is a null result: the sinusoidal magnetic modes did not improve the fit. That may well be right, but it is a negative observation.

The DFT anisotropy calculation is also not as clean a match as the text suggests. The computed easy axis is [100] (Table 2), while the refined moment direction from single-crystal data is [110]. The qualitative point—Fe has significant anisotropy, Ni does not—is plausible, but the quantitative inconsistency should be acknowledged.

None of this sinks the paper. The structural phase sequence is solid, the magnetic structure is a reasonable best model given the data, and the comparison with the Ni and Co analogues is informative. But the central 'improper modulated magnetic structure with spins perpendicular to the analogues' claim is conditionally supported, not proven. A referee should push for a re-fit of the 2 K data with Mz free and with the competing Pn'ma' model, and ask the authors to either reconcile the DFT easy axis with the refined direction or tone down the anisotropy explanation.

Who is this for? Specialists in hybrid formate perovskites, superspace crystallography, and low-dimensional magnets. It deserves a serious referee; I would send it out, but expect revision.

Referee Report

3 major / 5 minor

Summary. The manuscript reports a combined single-crystal and powder neutron diffraction, magnetometry, and DFT+U study of the hybrid formate perovskite [CH3NH3]Fe(HCOO)3. It establishes a nuclear phase sequence: Pnma at room temperature, a modulated Pnma(00g)0s0 phase below about 170 K with q1 = 0.1662(2)c*, a second modulated phase below about 75 K with q2 = 0.1425(2)c*, and magnetic order below 17 K with propagation vector k = (0,0,0). The central magnetic claim is that the ground state has Pnma.1 magnetic superspace symmetry, with Fe moments strictly contained in the ab plane and pointing mainly along [1 1 0], with no t-dependent modulation of the moments; this is interpreted as an improper modulated magnetic structure, in contrast to the proper magnetic modulation reported for the Ni analogue. The structural phase sequence is well supported by the diffraction data and refinements. The magnetic conclusion, however, rests on a close competition between magnetic space groups and on constrained refinements whose stability is not fully documented.

Significance. If confirmed, the work provides a rare and valuable example of an aperiodic coordination polymer with coexisting nuclear incommensurability and commensurate magnetic order, and it offers a family comparison that could inform how magnetic anisotropy controls spin orientation in these hybrid perovskites. The paper has concrete strengths: the structural refinements are carried out at multiple temperatures with both powder and single-crystal neutron data; the crystallographic data are deposited; the raw data are made available through ILL; and the DFT calculations use experimentally determined structures with literature U values rather than parameters fitted to the target result. The magnetic discrimination between Pnma.1 and Pn'ma', however, is the load-bearing step for the 'strictly in ab plane' and 'improper modulated' claims, and that step currently depends on R-factors near 15-20% and on constraints whose effect is not quantified. The DFT anisotropy calculation also gives an easy axis that does not match the refined moment direction, so the proposed mechanism is not yet quantitatively demonstrated.

major comments (3)

[Magnetic structures (NPD), pp. 23-25] The assignment of Pnma.1 over Pn'ma' is based on Rf values of about 16% and 15%, respectively, and on the absence of the 1 1 1 reflection in a difference pattern with substantial incoherent hydrogen background. Because Pn'ma' is said to fit the 0 0 1 and 1 0 0 reflections poorly (Figure S6), while Pnma.1 is accepted only after constraining Mz to zero, the two competing models are not compared on equal footing. Please report the full agreement factors (R_F, R_wp, chi-squared, and goodness-of-fit) for all four Shubnikov models using the same reflection list, refine the Pnma.1 model with Mz free, and quote the resulting component and its uncertainty. A small nonzero Mz, or an allowed b-axis ferromagnetic component in Pn'ma', would directly modify the 'strictly in ab plane' and 'strictly antiferromagnetic' conclusions, so this discrimination needs to be quantitatively robust.
[Single crystal structural and magnetic determination and refinement details, p.] The single-crystal magnetic refinement fixes Mz = 0 and |M| = 4.0 micro-Bohr magnetons because, without these constraints, the refinement has convergence issues or gives values 'without physical meaning'. Yet the freely refined modulus is reported as 4.256(33) micro-Bohr magnetons, which the authors attribute to an orbital contribution. These constraints are load-bearing for the refined [1 1 0] direction, for the strictly ab-plane orientation, and for the conclusion that the three sinusoidal magnetic modes are inactive. Please provide the unconstrained (or less constrained) refinement results, the parameter correlations involving Mz, and a stability analysis (for example, refinements with Mz free from several starting values, or with the moment modulus free while damping the structure parameters). Without such tests, the absence of a c-component and the absence of t-modulation are assertions imposed by the model rather than properties established by the data.
[Theoretical calculations, Table 2; Discussion, p. 37] The DFT+U calculations give [1 0 0] as the easy axis (0.00 meV per Fe) with [1 1 0] higher by 0.22 meV per Fe, whereas the refined single-crystal moment direction is described as mainly [1 1 0] and the NPD text describes the moments as 'primarily along a' with a minor b component. This mismatch means the anisotropy calculation does not quantitatively explain the observed spin direction: the claim that significant Fe anisotropy 'results in distinct spin orientations' is asserted rather than demonstrated. Please reconcile the NPD and single-crystal descriptions of the moment direction, and either refine the moment orientation with a free angle for comparison against the DFT energy surface or extend the calculations (for example, self-consistent non-collinear calculations, different U values, or inclusion of the structural modulation) to test whether the observed direction can be reproduced. The discussion should also state whether the 0.22 meV/Fe [1 1 0] energy is considered significant relative to the uncertainty of the non-self-consistent approach.

minor comments (5)

[Throughout] Several places contain the unresolved placeholder 'Error! Bookmark not defined.' in the text and reference list; these need to be resolved before publication.
[Table 1] The 2 K entry lists Pnma.1(00g)0s0 while the 27 K entry lists Pnma(00g)0s0; please clarify whether the 2 K entry denotes the full magnetic superspace group and why the magnetic-group label is omitted at 27 K.
[Abstract and Introduction] The terms 'proper' and 'improper' magnetic modulation are used from the abstract onward but are defined only later in the magnetic structure section; a brief definition in the introduction would improve readability.
[Table 2 caption] The note that spin directions are along the simulation cell rather than along atomic positions is confusing; please specify explicitly how the SAXIS directions map onto the crystallographic axes and whether the calculations used the modulated or average structures.
[Figure S6] The comparison between the Pn'ma' and Pnma.1 fits is central to the magnetic space group choice, but the figure is only in the Supplementary Information and the main text does not give quantitative agreement indices for the problematic reflections; please provide these indices in the main text.

Circularity Check

0 steps flagged · score 1.0 of 10

No significant circularity: the magnetic structure is refined from neutron diffraction data with disclosed constraints, and the DFT step is an independent probe; self-citations are comparative rather than load-bearing.

full rationale

The main derivation chain is experimental and self-contained. The nuclear modulations and the magnetic propagation vector k=(0,0,0) are established from D1B powder and D19 single-crystal neutron data, and the magnetic super-space group Pnma.1(00g)0s0 is selected by symmetry analysis and by explicit comparison with the competing candidates Pnm'a', Pn'm'a and Pn'ma' using fit quality, so the choice is not dictated by a previously fitted parameter. The 'improper' magnetic character is tested directly: the three sinusoidal proper magnetic modes are included in the refinement and found not to improve the goodness of fit, which is an independent model-comparison step rather than a recycled input. The DFT anisotropy energies are non-self-consistent calculations on experimentally determined structures with literature U values, not fits to the refined moment direction, and the paper explicitly reports that the calculated easy axis [100] does not match the refined [110] direction, which is a quantitative discrepancy and a correctness risk, not a circularity. The many self-citations to prior Co/Ni compounds are used as comparisons or background, not as the authority for the new claims. The one transparency caveat is that the 2 K magnetic refinement fixes Mz=0 and the moment modulus to 4.0 µB because unconstrained refinements have convergence issues; the ab-plane orientation is therefore partly imposed. However, the paper states this constraint explicitly and supports Mz=0 with the absence of the 111 reflection, albeit on a high-background powder difference pattern. That is a data-quality limitation, not a derivation that reduces to its own inputs, so it does not constitute circularity. Overall the structural phase sequence and the absence of proper magnetic modulation rest on independent refinement evidence, and the paper warrants a low circularity score.

Assumptions & free parameters 4 free parameters · 4 assumptions · 0 invented entities

The central structural results rest on standard crystallographic formalism and deposited experimental data; the main free parameters are the literature U values and the two constraints in the magnetic refinement (Mz=0, |M|=4 micro-Bohr magnetons). No new entities are introduced.

free parameters (4)

U (Hubbard parameter) for Fe d-electrons = 4.6 eV
Taken from prior literature (Ref 30); not fitted in this paper but directly controls the computed magnetic anisotropy energy for Fe.
U (Hubbard parameter) for Ni d-electrons = 5.1 eV
Taken from prior literature (Ref 30); used for the comparative Ni calculation, whose anisotropy energies are not reported.
Refined magnetic moment modulus |M| = 4.0 micro-Bohr magnetons (constrained)
Fixed to the high-spin Fe(II) S=2 value in the final refinement; free refinement gives 4.256(33) micro-Bohr magnetons, which the authors attribute to orbital moment but do not use.
Magnetic moment component along c = 0 (constrained)
Set to zero because the 1 1 1 magnetic reflection shows no intensity and the refinement without this constraint has convergence problems; the strict-zero value underpins the 'strictly perpendicular' claim.

assumptions (4)

standard math Superspace formalism and magnetic superspace groups correctly describe the incommensurate nuclear and magnetic structure.
Used throughout the refinement; relies on established crystallographic theory (Refs 5, 36).
domain assumption Fe(II) is high-spin S=2 with a spin-only moment of 4 micro-Bohr magnetons; orbital contribution is neglected in the final magnetic refinement.
The free refinement gives 4.256(33) micro-Bohr magnetons, suggesting orbital moment, but the final model fixes 4 micro-Bohr magnetons; the conclusion about the absence of proper magnetic modulation is based on this constrained model.
domain assumption Non-self-consistent non-collinear DFT+U with literature U values and fixed experimental lattice is adequate to compute magnetic anisotropy energies for both compounds.
Used to attribute the spin-orientation difference to anisotropy; however, the Ni MAE values are not reported and the Fe easy axis [100] does not match the refined [110] direction.
domain assumption The nuclear modulated structure Pnma(00g)0s0 with up to second-order harmonic modulation waves is the correct parent for the magnetic refinement.
All magnetic refinement steps use this nuclear modulation as the starting model; an incorrect or incomplete nuclear model would change the magnetic conclusions.

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Cite this review

Pith. "Pith review of Influence of Magnetic Anisotropy on the Ground State of [CH$_3$NH$_3$]Fe(HCOO)$_3$: Insights into the Improper Modulated Magnetic Structure." pith.science (2026). https://pith.science/paper/RROSJAFG

@misc{pith2026241214365,
  author       = {Pith},
  title        = {Pith review of: Influence of Magnetic Anisotropy on the Ground State of [CH$_3$NH$_3$]Fe(HCOO)$_3$: Insights into the Improper Modulated Magnetic Structure},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/RROSJAFG}},
  note         = {Machine review of arXiv:2412.14365}
}

abstract

The hybrid perovskites [CH$_3$NH$_3$]Co$_x$Ni$_{x-1}$(HCOO)$_3$ with $x$ = 0, 0.25, 0.5, 0.75 and 1.0 possess multiple phase transitions including incommensurate structures. [CH$_3$NH$_3$]Ni(HCOO)$_3$ has also been found to have a proper magnetic incommensurate structure in its ground state. We have carried out a detailed structural characterization of the isomorphous [CH$_3$NH$_3$]Fe(HCOO)$_3$ (1) to investigate whether it also has incommensurate structural and magnetic modulations. We confirm that 1 crystallizes in the $Pnma$ space group at room temperature (RT) with a perovskite structure. Upon cooling, at about 170 K, the occurrence of new satellite reflections in the diffraction pattern show a phase transition to a modulated structure, which could be refined in the $Pnma(00\gamma)0s0$ super space group with $q_1~=~0.1662(2)c^\ast$. On further cooling to 75 K the satellite reflections become closer to the main reflections, indicating a new phase transition that keeps the super space group invariant but changes the modulation wave vector, $q_2~=~0.1425(2)c^\ast$. The structure then does not change structural phase down to base temperature (2 K). Magnetic susceptibility measurements collected under field-cooled and zero-field-cooled reveal a 3D antiferromagnetic order below 17 K. The overlapping in temperature between structural modulation and long-range magnetic order presents a unique opportunity to study magneto-structural coupling. Our results point to an improper modulated structure where interestingly the spins oriented strictly antiferromagnetic are perpendicular to those of previously reported compounds. In the present work, a combination of magnetometry measurements, single crystal and powder neutron diffraction and density functional theory calculations have been used to accurately determine and understand the sequence of nuclear and magnetic phases present in compound 1.

Figures

Figures reproduced from arXiv: 2412.14365 by the authors.

**Figure 1.** (a) View of the asymmetric unit of compound 1 where the atoms generated by symmetry are represented with transparency. (b) Representation of the methylammonium cation inside the iron-formate host framework with the possible hydrogen-bonds represented in dashed blue lines. Thermal ellipsoids at RT are calculated at 50% of probability. The irons, carbon, nitrogen, oxygen and hydrogen atoms are represented in yellow, b… view at source ↗

**Figure 3.** (a) H1N‧‧‧O3d bond distances and (with d = -x+1/2, -y+1, z+1/2) (b) displacement of the metal atom along b axis for the [CH3NH3]M(HCOO)3 family of compounds with M = Co at 106 K (blue) and 86 K (red) (dash lines),Error! Bookmark not defined. M = Ni at 40 K (blue dotted lines),Error! Bookmark not defined. M = Co0.5Ni0.5 at 70 K (blue) and 30 K (red) (solid lines)Error! Bookmark not defined. and M = Fe at 90 K (green)… view at source ↗

**Figure 7.** View of the refined magnetic moments (red arrows) of Fe(II) in the Pnma.1(00g)0s0 magnetic super space group along the c, a and b directions, a), b) and c), respectively. The graphical representation was carried out taking into account a supercell that is 8 times the average structure along the c axis in order to take into account at least one full period. The average unit cell has been represented in blue and the m… view at source ↗

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Reference graph

Works this paper leans on

6 extracted references · 5 canonical work pages

[1]

and Error! Bookmark not defined

Experimental details Sample preparation The synthetic route to obtain the [CH3NH3]Fe(HCOO)3 compound is equivalent to the previously reported [CH3NH3]Co(HCOO)3 in references Error! Bookmark not defined. and Error! Bookmark not defined.. However, FeCl2∙6H2O (3mL, 0.33 M) was used instead of CoCl2∙6H2O. An additional 1.5 mL of HCOOH and 0.05 mmol of L-ascor...

work page 2014
[2]

and spin canted (nickel containing compounds) structures, the activation of these modes makes the final magnetic structure energetically less favorable. Non-collinear DFT calculations based on the experimentally determined structures of compounds 1 and 3 indicate that, while the [1 0 0] direction is energetically the most favorable in compound 1 (see Tabl...

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and q2 = 0.1425(2)c* as modulation vectors for the magnetic and nuclear distortions, respectively. Pnma.1(00g)000, origin = (0,0,0,0) Pnma.1(00g)0s0, origin = (0,0,0,0) Pmn21.1(00g)000, origin = (1/4,3/4,0,0) Pmn21.1(00g)s0s, origin = (1/4,3/4,0,0) Pn'm'a(00g)000, origin = (0,0,0,0) Pn'm'a(00g)0s0, origin = (0,0,0,0) Pm'n'21(00g)000, origin = (1/4,3/4,0,0...

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Pith tools

Reviewed August 11, 2026 · model on record in the stance chip above.

[1] [1]

and Error! Bookmark not defined

Experimental details Sample preparation The synthetic route to obtain the [CH3NH3]Fe(HCOO)3 compound is equivalent to the previously reported [CH3NH3]Co(HCOO)3 in references Error! Bookmark not defined. and Error! Bookmark not defined.. However, FeCl2∙6H2O (3mL, 0.33 M) was used instead of CoCl2∙6H2O. An additional 1.5 mL of HCOOH and 0.05 mmol of L-ascor...

work page 2014

[2] [2]

and spin canted (nickel containing compounds) structures, the activation of these modes makes the final magnetic structure energetically less favorable. Non-collinear DFT calculations based on the experimentally determined structures of compounds 1 and 3 indicate that, while the [1 0 0] direction is energetically the most favorable in compound 1 (see Tabl...

work page arXiv

[3] [6]

and q2 = 0.1425(2)c* as modulation vectors for the magnetic and nuclear distortions, respectively. Pnma.1(00g)000, origin = (0,0,0,0) Pnma.1(00g)0s0, origin = (0,0,0,0) Pmn21.1(00g)000, origin = (1/4,3/4,0,0) Pmn21.1(00g)s0s, origin = (1/4,3/4,0,0) Pn'm'a(00g)000, origin = (0,0,0,0) Pn'm'a(00g)0s0, origin = (0,0,0,0) Pm'n'21(00g)000, origin = (1/4,3/4,0,0...

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https://doi.org/10.1021/ed085p532. (17) Rodríguez-Carvajal, J. Recent Advances in Magnetic Structure Determination by Neutron Powder Diffraction. Physica B: Condensed Matter 1993, 192 (1–2), 55–69. https://doi.org/10.1016/0921-4526(93)90108-I. (18) Cañadillas-Delgado, L.; Katcho, N. A.; Fabelo, O.; Rodriguez-Carvajal, J. Temperature evolution of the modul...

work page doi:10.1021/ed085p532 1993

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https://doi.org/10.3390/cryst11080897. (22) Matthewman, J. C.; Thompson, P.; Brown, P. J. The Cambridge Crystallography Subroutine Library. J Appl Crystallogr 1982, 15 (2), 167–173. https://doi.org/10.1107/S0021889882011728. (23) Sheldrick, G. M. A Short History of SHELX. Acta Crystallogr A Found Crystallogr 2008, 64 (1), 112–122. https://doi.org/10.1107/...

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work page doi:10.1039/b822163d 2016