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At least 415 records · Page 23

BraggNN : fast X-ray Bragg peak analysis using deep learning

X-ray diffraction based microscopy techniques such as high-energy diffraction microscopy (HEDM) rely on knowledge of the position of diffraction peaks with high precision. These positions are typically computed by fitting the observed intensities in detector data to a theoretical peak shape such as pseudo-Voigt. As experiments become more complex and detector technologies evolve, the computational cost of such peak-shape fitting becomes the biggest hurdle to the rapid analysis required for real-time feedback in experiments. To this end, we propose BraggNN, a deep-learning based method that can determine peak positions much more rapidly than conventional pseudo-Voigt peak fitting. When applied to a test dataset, peak center-of-mass positions obtained from BraggNN deviate less than 0.29 and 0.57 pixels for 75 and 95% of the peaks, respectively, from positions obtained using conventional pseudo-Voigt fitting (Euclidean distance). When applied to a real experimental dataset and using grain positions from near-field HEDM reconstruction as ground-truth, grain positions using BraggNN result in 15% smaller errors compared with those calculated using pseudo-Voigt. Recent advances in deep-learning method implementations and special-purpose model inference accelerators allow BraggNN to deliver enormous performance improvements relative to the conventional method, running, for example, more than 200 times faster on a consumer-class GPU card with out-of-the-box software.

36 MATERIALS SCIENCE↗

Metastable phase of UTe 2 formed under high pressure above 5 GPa

Uranium ditelluride (UTe 2 ) has attracted recent interest due to its unique superconducting properties, which include the potential for a topological odd-parity superconducting state. Recently, ac-calorimetry measurements under pressure indicate a change in the ground state of UTe 2 from superconducting to antiferromagnetic at 1.4 GPa. In this work, we investigate the effect of pressure on the crystal structure of UTe 2 up to 25 GPa at room temperature using x-ray diffraction. We find that UTe 2 , which at ambient conditions has an orthorhombic (Immm) structure, transforms to a body-centered tetragonal (I4/mmm) structure at 5 GPa in a quasihydrostatic neon (Ne) pressure-transmitting medium. In the absence of a pressure-transmitting medium, this transformation occurs between 5 and 8 GPa. The data were fit with a third-order Birch-Murnaghan equation of state resulting in values of B 0 = 46.0 ± 0.6 GPa , B' = 9.3 ± 0.5 (no pressure medium), and B 0 = 42.5 ± 2.0 GPa , B' = 9.3 (fixed) (neon pressure medium) for the Immm phase. For the I4/mmm phase, B 0 = 78.9 ± 0.5 GPa GPa and B' = 4.2 ± 0.1 (no pressure-transmitting medium), and B 0 = 70.0 ± 1.1 GPa and B' = 4.1 ± 0.2 (neon pressure medium). The high-pressure tetragonal phase is retained after decompression to ambient pressure, with approximately 30% remaining after 2 days. We argue that the observed phase transition into a higher-symmetry structure at P ~ 5 GPa (orthorhombic to tetragonal) is accompanied by an increase in the shortest distance between uranium atoms from 3.6 Å (orthorhombic) to 3.9 Å (tetragonal), which suggests localization of the 5ƒ electrons, albeit with a 10.7% decrease in volume.

36 MATERIALS SCIENCE↗

Tuning the structure and superconductivity of SrNi 2⁢ P 2 by Rh substitution

The compound SrNi 2⁢ P 2 is unique among the ThCr 2 ⁢Si 2 class since it exhibits a temperature-induced transition upon cooling from an uncollapsed tetragonal (ucT) state to a one-third-collapsed orthorhombic (tcO) state where one out of every three P-rows bond across the Sr layers. This compound is also known for exhibiting bulk superconductivity below 1.4 K at ambient pressure. Here, in this paper, we report on the effects of Rh substitution in Sr⁢(Ni 1-x ⁢Rh x ) 2 ⁢P 2 on the structural and superconducting properties. We studied the variation of the nearest P-P distances as a function of the Rh fraction at room temperature, as well as its temperature dependence for selected compositions. We find that increasing the Rh fraction leads to a decrease in the transition temperature between the ucT and tcO states, until a full suppression of the tcO state for x ≥ 0.166. The superconducting transition first remains nearly insensitive to the Rh fraction, and then it increases to 2.3 K after the tcO state is fully suppressed. These results are summarized in a phase diagram, built upon the characterization by energy dispersive x-ray spectroscopy, x-ray diffraction, resistance, magnetization, and specific heat measurements done on crystalline samples with varying Rh content. The relationship between band structure, crystal structure, and superconductivity is discussed based on previously reported band structure calculations on SrRh 2 ⁢P 2 . Moreover, the effect of Rh fraction on the stress-induced structural transitions is also addressed by means of strain-stress studies done by uniaxial compression of single-crystalline micropillars of Sr⁢(Ni 1-x ⁢Rh x ) 2 ⁢P 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Magnetic ordering in Eu 2 In and Eu 2 Sn

Eu 2 In and Eu 2 Sn crystallize in the orthorhombic Co 2 Si-type structure (oP12, Pnma, No. 62) with In and Sn atoms occupying one 4c site and the Eu atoms filling two other 4c sites. Eu 2 In has a nearly ideal first-order magnetostructural transition (FOMT) at 55 K with a hysteresis of less than 0.1 K, a large entropy change and an adiabatic temperature change of 5.0 K in a field of 2 T. The anhysteretic nature of the FOMT is likely due to there being no change in cell symmetry and relatively small changes in the lattice parameters. There is no magnetostructural transition in Eu2Sn. In this work we present the results of powder neutron diffraction, magnetization, and Eu Mössbauer spectroscopy aimed to investigate the nature of magnetic order for both Eu 2 In and Eu 2 Sn. The Eu Mössbauer spectrum of Eu 2 In at 5 K shows two equal area components, consistent with Eu occupying two equal multiplicity crystallographic sites. However, the different hyperfine fields (B) of 27 T and 17 T suggest that the magnetic environments of the Eu moments on the two 4c sites are different. Neutron diffraction data at 2.5 K show that in Eu 2 In the order is ferromagnetic, with Eu moments on both Eu sites oriented parallel to the a-axis; moment values of 6.8 μB and 6.5 μB were found. For Eu 2 Sn measurements find two antiferromagnetic transitions, which are corroborated by neutron diffraction. Analysis of density-functional theory calculations shows negligible energy difference between differing magnetic configurations, indirectly supporting stability of multiple magnetic structures observed experimentally. While the transition at T N1 = 30 K corresponds to the formation of a simple k 1 = 0 antiferromagnetic structure with Eu-moments pointing along the b-axis, at T N2 = 13 K a coexisting second magnetic order with k 2 = [0, ½, ½] appears.

36 MATERIALS SCIENCE↗

Effects of charging rates on LiNi 0.6 Mn 0.2 Co 0.2 O 2 (NMC622)/graphite Li-ion cells

Enabling fast charging capability of lithium-ion battery is of great importance to widespread adoption of electric vehicles. Increasing the charging rates from state-of-the-art 2C (30 min) to 6C (10 min) requires deep understanding on the cell aging mechanism. Here, 400 mAh pouch cells are cycled at 1C, 4C and 6C charging rates with 1C discharging rate. Capacity fading, cathode structural changes, Li inventory loss, electrolyte composition changes and Li plating on graphite electrodes are thoroughly studied by various characterization techniques. The rapid capacity fading in cells at 6C charging rate is mainly due to Li inventory loss from cathode structure and metallic Li plating on graphite electrode at higher charging rate. Post-mortem analysis also revealed changes in electrolyte such as increased salt molarity and transesterification during fast charging.

25 ENERGY STORAGE↗

Cluster mediated conversion of amorphous Al(OH) 3 to γ-AlOOH

In this work, we report a synthetic pathway by which amorphous Al(OH) 3 is converted to γ-AlOOH through hydrothermal reaction in the presence of water at temperature T = 473 K. X-ray pair distribution function measurements reveal that the initially amorphous Al(OH) 3 possesses a locally γ-Al(OH) 3 -like structure, while nanocrystalline γ-AlOOH precipitates within 1 h of continuous hydrothermal exposure. Solid state nuclear magnetic resonance measurements show that resonant features associated with four- and five-member Al clusters persist through 20 min of hydrothermal treatment, and ultraviolet (UV) spectra mark the onset of UV-induced photoluminescent features characteristic to γ-AlOOH with 10 min of exposure, indicating a coexistence region of γ-Al(OH) 3 -like and γ-AlOOH-like amorphous species. Furthermore, powder x-ray diffraction measurements of desiccated powders reveal that the conversion process takes place in distinct, power law-defined stages with initial γ-AlOOH nucleation occurring within the first 20 min, followed by a ~ 1 h period of rapid grain coarsening and the subsequent onset of Lifshitz-Slyozov-Wagner-like coalescence.

36 MATERIALS SCIENCE↗

Li-Rich and Halide-Deficient Argyrodite Fast Ion Conductors

Here, we report on a new family of halide-deficient and Li-rich argyrodite fast-ion conductors, Li 6+x PS 5+x (Cl/Br/I) 1–x (0 ≤ x ≤ 0.85). Exploration of the influence of aliovalent anion substitution in Li 6 PS 5 X (X = Cl, Br, I)–using a combination of high-resolution powder neutron diffraction and electrochemical impedance spectroscopy–reveals that aliovalent anion substitution induces higher Li-ion concentration and Li site disorder, and creates S 2– /I – anion site disorder on the 4a site. In the series Li 6+x PS 5+x I 1–x (0 ≤ x ≤ 0.4), the resulting conductivity for Li 6.4 PS 5.4 I 0.6 (0.13 mS·cm –1 ) represents almost a 100-fold increase over that of the parent phase, Li 6 PS 5 I (0.0033 mS·cm –1 ), and establishes one of the first fast-ion conducting argyrodite thiophosphate iodides. For Cl-argyrodites, the ionic conductivity decreases a little with lower halide-content but ionic conductivity for the Br-argyrodites is almost unchanged. Overall, all Cl/Br-argyrodites Li 6 +xPS 5+x (Cl/Br) 1–x (0 ≤ x ≤ 0.75) with a low halide content exhibit surprisingly high ionic conductivities > 1 mS·cm –1 despite a very low degree of sulfur/halogen anion site disorder. Our findings highlight the importance of attaining a disordered Li-ion sublattice and sulfur/halogen anion site disorder (anionic charge homogeneity) in argyrodites, where Li ions occupy high energy sites and activate concerted ion migration that drives the ionic conductivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Noncentrosymmetric Nowotny Chimney Ladder Ferromagnet Cr 4 Ge 7 with a High Curie Temperature of ~207 K

Noncentrosymmetric magnets usually host intriguing magnetic interactions inherent in the crystal structure with broken inversion symmetry, which can give rise to rich magnetic behaviors. Here, we report herein the high-pressure synthesis, crystal structure, magnetizations, and magnetic structure of a so-called Nowotny chimney ladder compound Cr 4 Ge 7 . Our analysis on the powder neutron diffraction data revises the crystal structure as a noncentrosymmetric space group (P4̅c2, No. 116). It exhibits two magnetic orders within the temperature range of 2–400 K. The first order at ~207 K associated with a small magnetic moment of ~0.75 μ B is assigned to a commensurate ferromagnetic structure with a propagation vector k = (0, 0, 0). The weak itinerant ferromagnet nature should be caused by the complex Cr spin orders from different Wyckoff positions. The second order-like behavior at ~18 K is assumed to arise from a competition between the Dzyaloshinskii–Moriya and Heisenberg interactions. The results provide an excellent platform for the study of intricate interactions among various magnetic exchanges as well as for the exploration of high-temperature exotic magnetic properties.

36 MATERIALS SCIENCE↗

Iridate Li8IrO 6 : An Antiferromagnetic Insulator

In this work, a polycrystalline iridate Li 8 IrO 6 material was prepared via heating Li 2 O and IrO 2 starting materials in a sealed quartz tube at 650 °C for 48 h. The structure was determined from Rietveld refinement of room-temperature powder neutron diffraction data. Li 8 IrO 6 adopts the nonpolar space group $R\bar{3}$ with Li atoms occupying the tetrahedral and octahedral sites, which is supported by the electron diffraction and solid-state 7Li NMR. This results in a crystal structure consisting of LiO 4 tetrahedral layers alternating with mixed IrO 6 and LiO 6 octahedral layers along the crystallographic c -axis. The +4 oxidation state of Ir 4+ was confirmed by near-edge X-ray absorption spectroscopy. An in situ synchrotron X-ray diffraction study of Li 8 IrO 6 indicates that the sample is stable up to 1000 °C and exhibits no structural transitions. Magnetic measurements suggest long-range antiferromagnetic ordering with a Néel temperature (TN) of 4 K, which is corroborated by heat capacity measurements. The localized effective moment $μ_{\text{eff}}$ (Ir) = 1.73 $μ_{\text{B}}$ and insulating character indicate that Li 8 IrO 6 is a correlated insulator. First-principles calculations support the nonpolar crystal structure and reveal the insulating behavior both in paramagnetic and antiferromagnetic states.

36 MATERIALS SCIENCE↗

LiMo 8 O 10 : Polar Crystal Structure with Infinite Edge-Sharing Molybdenum Octahedra

Here, polycrystalline LiMo 8 O 10 was prepared in a sealed Mo crucible at 1380 °C for 48 h using the conventional high-temperature solid-state method. The polar tetragonal crystal structure (space group I4 1 md) is confirmed based on the Rietveld refinement of powder neutron diffraction and 7 Li/ 6 Li solid-state NMR. The crystal structure features infinite chains of Mo 4 O 5 (i.e., Mo 2 Mo 4/2 O 6/2 O 6/3 ) as a repeat unit containing edge-sharing Mo 6 octahedra with strong Mo–Mo metal bonding along the chain. X-ray absorption near-edge spectroscopy of the Mo-L 3 edge is consistent with the formal Mo valence/configuration. Magnetic measurements reveal that LiMo 8 O 10 is paramagnetic down to 1.8 K. Temperature-dependent resistivity [ρ(T)] measurement indicates a semiconducting behavior that can be fitted with Mott’s variable range hopping conduction mechanism in the temperature range of 215 and 45 K. The ρ(T) curve exhibits an exponential increase below 5 K with a large ratio of ρ 1.8 /ρ 300 = 435. LiMo 8 O 10 shows a negative field-dependent magnetoresistance between 2 and 25 K. Heat capacity measurement fitted with the modified Debye model yields the Debye temperature of 365 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Absence of Long-Range Magnetic Ordering in a Trirutile High-Entropy Oxide (Mn 0.2 Fe 0.2 Co 0.2 Ni 0.2 Cu 0.2 )Ta 1.92 O 6–δ

Functionalities of solid-state materials are usually considered to be dependent on their crystal structures. The limited structural types observed in the emerging high-entropy oxides put constraints on the exploration of their physical properties and potential applications. Herein, we synthesized the first high-entropy oxide in a trirutile structure, (Mn 0.2 Fe 0.2 Co 0.2 Ni 0.2 Cu 0.2 )Ta 1.92 O 6–δ , and investigated its magnetism. The phase purity and high-entropy nature were confirmed by powder Xray diffraction and energy-dispersive spectroscopy, respectively. X-ray photoelectron spectroscopy indicated divalent Mn, Co, Ni, and Cu along with trivalent Fe. Magnetic property measurements showed antiferromagnetic coupling and potential short-range magnetic ordering below ~4 K. The temperature-dependent heat capacity data measured under zero and high magnetic fields confirmed the lack of long-range magnetic ordering and a possible low-temperature phonon excitation. The discovery of the first trirutile high-entropy oxide opens a new pathway for studying the relationship between the highly disordered atomic arrangement and magnetic interaction. Furthermore, it provides a new direction for exploring the functionalities of highentropy oxides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Tetragonal BaCoO 3 : A Co 4+ Ferromagnetic Mott Insulator

We report the stabilization of the metastable body-centered tetragonal (BCT) phase of BaCoO 3 (BCT-BaCoO 3 ) under high-pressure (15 GPa) and hightemperature (1200 °C) conditions using a mixture precursor. This double perovskite adopts the EuTiO 3 -type structure (space group I4/mcm), as confirmed by powder Xray diffraction and high-resolution STEM. X-ray photoelectron spectroscopy indicates a predominant Co 4+ oxidation state without detectable oxygen vacancies. Magnetization and heat capacity measurements reveal ferromagnetic ordering at T C ∼ 107 K, attributable to the BCT-BaCoO 3 phase. Above this temperature, the mixed-phase sample exhibits Curie−Weiss paramagnetism, a low-spin to high-spin crossover upon cooling, and a possible intermediate-spin state at elevated temperatures. Resistivity data indicates insulating behavior with weak magnetoresistance. DFT and DFT + DMFT calculations suggest that the insulating state originates from an orbitally selective transition sensitive to the nominal valence of the Co-d shell. The metastable BCT-BaCoO 3 phase cannot be retained in pure form at ambient pressure but can be stabilized by embedding it in a disordered mixture, offering a potential route to discover and preserve other high-pressure phases under ambient conditions.

Magnetic properties↗

Low Frequency Vibrational Modes of Two-Dimensional Lead-Free Metal Halide Double Perovskites

2D layered double perovskites of (S-MPA) 4 AgBiI 8 (MPA-AgBiI 8 ) and (S-MPA) 4 CuBiI 8 (MPA-CuBiI 8 ) (S-MPA, S-β-methylphenethylammonium) were synthesized with a hydrothermal method. The crystal structure of MPA-AgBiI 8 was determined using single-crystal X-ray diffraction (scXRD). Powder XRD (pXRD) data suggest that the crystal structure of MPA-CuBiI 8 is more complex than that of MPA-AgBiI 8 . UV-Vis electronic absorption spectra of these perovskites reveal a bandgap of 2.03 eV for both. Short exciton lifetime from time-resolved photoluminescence (TRPL) results and low PL intensity of the Cu-based perovskite suggest a high density of trap states within the bandgap. Low frequency Raman spectra of both materials show distinct peaks and a slightly higher frequency for the Cu-based perovskite than the Ag-based perovskite. Density functional theory (DFT) calculations were conducted to simulate the low frequency Raman spectra and help explain the different phonon modes, which are collective vibrations of metal halide bond bending and stretching within the Ag- and Cu-centered octahedra coupled with MPA libration and twisting within the inorganic layer. The DFT theory also quantified octahedral distortions in the two perovskites. Furthermore, this combined experimental and computational study provides new insights into the low frequency vibrations of 2D perovskites.

Halogens↗

Transforming Thermal Expansion from Positive to Negative: The Case of Cubic Magnetic Compounds of (Zr,Nb)Fe 2

Negative thermal expansion (NTE) is an intriguing property for not only fundamental studies but also technological applications. However, few NTE materials are available compared with the huge amount of positive thermal expansion materials. The discovery of new NTE materials remains challenging. In this paper, we report a chemical modification strategy to transform thermal expansion from positive to negative in cubic magnetic compounds of (Zr,Nb)Fe 2 by tuning the magnetic exchange interaction. Furthermore, an isotropic zero thermal expansion can be established in Zr 0.8 Nb 0.2 Fe 2 (α 1 = 1.4 x 10 -6 K -1 , 3-470 K) over a broad temperature range that is even wider than that of the prototype Invar alloy of Fe 0.64 Ni 0.36 . The NTE of (Zr,Nb)Fe 2 is originated from the weakened magnetic exchange interaction and the increased d electrons of Fe by the Nb chemical substitution, so that the magnetovolume effect overwhelms the contribution of anharmonic lattice vibration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Site-Selective Modification of Lanthanum Oxychloride to Modulate Halide-Ion Conduction

Design principles for solid-state halide-ion conduction remain poorly defined despite the increasing importance of halide ions as charge carriers in a variety of energy storage and electrochemical computing technologies. Here, we employ a siteselective modification strategy in which aliovalent cations are preferentially introduced at the La 3+ crystallographic site of LaOCl in the 2c Wyckoff position, enabling controlled generation of chloride vacancies and modification of lattice dynamics to enhance chloride-ion conductivity. Aliovalent substitution of La 3+ with Mg 2+ , Ca 2+ , and Sr 2+ generates charge-compensating Cl vacancies while preserving the matlockite crystal structure. X-ray excited optical luminescence measurements with Dy 3+ as a reporter chromophore evidence vacancy-derived midgap electronic states and an extended energy range of radiation-less Auger electron emission corresponding to substantial modification of electronic structure and local electrostatic potentials. Ca alloying at 8−10 at. % increases the chloride-ion conductivity by three- to 4 orders of magnitude as compared to unalloyed LaOCl, whereas comparable amounts of Sr- and Mg-alloying in LaOCl imbue less pronounced conductivity enhancements. Temperature-dependent Raman spectroscopy measurements reveal that Ca- and Sr-alloying substantially soften the La−Cl sublattice and yield a more compliant crystal lattice that can deform to accommodate Cl-ion migration. Structure solutions derived from Rietveld refinements to powder Xray diffraction reveal larger O−La−Cl bond-angle deviations and enhanced out-of-plane cation displacements for Ca- and Sr-alloyed compositions as compared to Mg-alloyed LaOCl. Such local distortions enhance chloride-ion mobility by reshaping and flattening vacancy migration energy landscapes and by modulating lattice dynamics governing anion conduction. We further illustrate that coalloying of Ca with Mg and Sr induces a nonmonotonic conductivity−defect stoichiometry relationship that can be rationalized based on cooperative interactions. Together, these results establish site-selective aliovalent alloying of LaOCl as an effective route to halide-ion solid electrolytes and provide broadly generalizable design principles for site-selective modification to induce vacancy formation and lattice softening to engender facile anion transport

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Ambient-Temperature Hydrogen Storage via Vanadium(II)-Dihydrogen Complexation in a Metal-Organic Framework

In this report, the widespread implementation of H 2 as a fuel is currently hindered by the high pressures or cryogenic temperatures required to achieve reasonable storage densities. In contrast, the realization of materials that strongly and reversibly adsorb hydrogen at ambient temperatures and moderate pressures could transform the transportation sector and expand adoption of fuel cells in other applications. To date, however, no adsorbent has been identified that exhibits a binding enthalpy within the optimal range of -15 to -25 kJ/mol for ambient-temperature hydrogen storage. Here, we report the hydrogen adsorption properties of the metal-organic framework (MOF) V 2 Cl 2.8 (btdd) (H 2 btdd, bis(1 H -1,2,3-triazolo[4,5- b ],[4',5'- i ])dibenzo[1,4]dioxin), which features exposed vanadium(II) sites capable of backbonding with weak π acids. Significantly, gas adsorption data reveal that this material binds H 2 with an enthalpy of -21 kJ/mol. This binding energy enables usable hydrogen capacities that exceed that of compressed storage under the same operating conditions. The Kubas-type vanadium(II)-dihydrogen complexation is characterized by a combination of techniques. From powder neutron diffraction data, a V-D 2 (centroid) distance of 1.966(8) Å is obtained, the shortest yet reported for a MOF. Using in situ infrared spectroscopy, the H-H stretch was identified, and it displays a red shift of 242 cm -1 . Electronic structure calculations show that a main contribution to bonding stems from the interaction between the vanadium d π and H 2 σ* orbital. Ultimately, the pursuit of MOFs containing high densities of weakly π-basic metal sites may enable storage capacities under ambient conditions that far surpass those accessible with compressed gas storage.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Chloride Reduction of Mn 3+ in Mild Hydrothermal Synthesis of a Charge Ordered Defect Pyrochlore, CsMn 2+ Mn 3+ F 6 , a Canted Antiferromagnet with a Hard Ferromagnetic Component

Geometrically frustrated systems play an important role in studying new physical phenomena and unconventional thermodynamics. Charge ordered defect pyrochlores AM 2+ M 3+ F 6 offer a convenient platform for probing the interplay between electron distribution over M 2+ and M 3+ sites and structural distortions; however, they are limited to compounds with M 2+/3+ = V, Fe, Ni, and Cu due to difficulties in the simultaneous stabilization of other 3d elements in the +2 and +3 oxidation states. Herein, we employ Cl– anions under hydrothermal conditions for the mild reduction of Mn 2 O 3 in concentrated HF to obtain the CsMn 2+ Mn 3+ F 6 composition as a phase pure sample and study its properties. The magnetism of CsMn 2 F 6 was characterized by measuring the magnetic susceptibility and isothermal magnetization data, and a magnetic transition to a canted antiferromagnet state was found at 24.1 K. We determined the magnetic structure of CsMn 2 F 6 using powder neutron diffraction, which revealed successive long-range ordering of the Mn 2+ and Mn 3+ sites that is accompanied by a second transition. As a result, the role and strength of magnetic exchange interactions were characterized using DFT calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗