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Zeitschrift Fur Kristallographie-Crystalline Materials最新文献

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A novel crystallographic location of rattling atoms in filled Eu x Co4Sb12 skutterudites prepared under high-pressure conditions 在高压条件下制备的Eu x Co4Sb12填充方晶中嘎嘎原子的新晶体位置
IF 1.2 4区 材料科学
Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-12-12 DOI: 10.1515/zkri-2022-0051
J. E. Rodrigues, J. Gainza, F. Serrano-Sánchez, N. Nemes, Ó. J. Durá, J. Martínez, J. Alonso
{"title":"A novel crystallographic location of rattling atoms in filled Eu x Co4Sb12 skutterudites prepared under high-pressure conditions","authors":"J. E. Rodrigues, J. Gainza, F. Serrano-Sánchez, N. Nemes, Ó. J. Durá, J. Martínez, J. Alonso","doi":"10.1515/zkri-2022-0051","DOIUrl":"https://doi.org/10.1515/zkri-2022-0051","url":null,"abstract":"Abstract Thermoelectric M x Co4Sb12 skutterudites are well-known to exhibit a reduced thermal conductivity thanks to the rattling effect of the M-filler at the large cages occurring in the framework, centered at the 2a sites of the I m 3 ‾ $Imoverline{3}$ space group. A novel Eu-filled skutterudite has been synthesized under high-pressure conditions at 3.5 GPa in a piston-cylinder hydrostatic press. The structural refinement from high-angular resolution synchrotron X-ray diffraction (SXRD) patterns unveils an unusual position for Eu filler atoms. By difference Fourier synthesis they are found at 12d sites, conforming statistically occupied octahedra within the mentioned cages around 2a positions. The Debye temperature was estimated by averaging the isotropic displacements by the atomic masses, leading to θ D ${theta }_{D}$ of 273(2) K. Oftedal plots concerning the y and z Sb fractional positions, the unit-cell parameter a and M filling fraction include the novel Eu specimen in the trend observed for other filled materials prepared under high-pressure, including rare-earths, alkali or alkali-earth elements, all accepted as rattlers in filled skutterudites. A total thermal conductivity (κ) of 0.82 W m−1 K−1 is measured at 773 K for Eu0.02(1)Co4Sb12, below that of other filled skutterudites, which is promoted by the enhanced phonon scattering of Eu located at 12d sites. FE-SEM images showed large, homogeneous grains, well compacted after the high-pressure synthesis.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"238 1","pages":"47 - 56"},"PeriodicalIF":1.2,"publicationDate":"2022-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42555178","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis, structure, and photocatalytic properties of a two-dimensional uranyl organic framework 二维铀酰有机骨架的合成、结构和光催化性能
IF 1.2 4区 材料科学
Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-12-01 DOI: 10.1515/zkri-2022-0012
Y. Meng, Donghui Liu, Qiao Lan, Ziyu Xie, F. Niu, Xiaolin Zhang, Youming Yang
{"title":"Synthesis, structure, and photocatalytic properties of a two-dimensional uranyl organic framework","authors":"Y. Meng, Donghui Liu, Qiao Lan, Ziyu Xie, F. Niu, Xiaolin Zhang, Youming Yang","doi":"10.1515/zkri-2022-0012","DOIUrl":"https://doi.org/10.1515/zkri-2022-0012","url":null,"abstract":"Abstract A two-dimensional uranyl organic framework (UOF) UO2(L)(DMA) (1) (H2L = 2-aminoisophthalic acid, DMA = N, N-dimethylacetamide) has been solvothermally synthesized and characterized thoroughly by elemental analysis, infrared spectroscopy, single-crystal X-ray diffraction, solid fluorescence, powder X-ray diffraction, thermogravimetric analysis, and UV–visible spectroscopy. Furthermore, the degradation efficiencies of UOF 1 to organic dye methylene blue (MB) and rhodamine B (RhB) are 93.2 and 86.5% under irradiation of visible light which indicates that UOF 1 has remarkable photocatalytic activity. UOF 1 also displayed a certain selectivity for mixed dyes of MB & RhB.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"238 1","pages":"65 - 71"},"PeriodicalIF":1.2,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42942094","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Magnesium and barium in two substructures: BaTMg2 (T = Pd, Ag, Pt, Au) and the isotypic cadmium compound BaAuCd2 with MgCuAl2 type structure 两种亚结构中的镁和钡：BaTMg2（T=Pd，Ag，Pt，Au）和具有MgCuAl2型结构的同型镉化合物BaAuCd2
IF 1.2 4区 材料科学
Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-11-23 DOI: 10.1515/zkri-2022-0059
M. Reimann, R. Pöttgen
{"title":"Magnesium and barium in two substructures: BaTMg2 (T = Pd, Ag, Pt, Au) and the isotypic cadmium compound BaAuCd2 with MgCuAl2 type structure","authors":"M. Reimann, R. Pöttgen","doi":"10.1515/zkri-2022-0059","DOIUrl":"https://doi.org/10.1515/zkri-2022-0059","url":null,"abstract":"Abstract The intermetallic barium compounds BaTMg2 (T = Pd, Ag, Pt, Au) and BaAuCd2 were synthesized by reactions of the elements in sealed tantalum ampoules in muffle furnaces. The five compounds crystallize with the orthorhombic MgCuAl2 type structure, space group Cmcm, with small differences in chemical bonding between the magnesium and cadmium series. All samples were characterized through their Guinier powder diffraction patterns. The structures of BaPdMg2 (a = 444.57(4), b = 1174.67(10), c = 827.58(7) pm, wR2 = 0.0460, 475 F2 values, 16 variables), BaAuMg2 (a = 450.27(6), b = 1183.94(16), c = 838.76(11) pm, wR2 = 0.0355, 473 F2 values, 16 variables) and BaAuCd2 (a = 463.31(5), b = 1112.79(12), c = 826.63(8) pm, wR2 = 0.0453, 469 F2 values, 16 variables) were refined from single crystal X-ray diffraction data. The large barium atoms push the [TMg2] respectively [AuCd2] substructures apart. This allows fast moisture attack and leads to fast hydrolyzes of the samples when they get in contact with water. The influence of the difference in electronegativity between magnesium and cadmium is reflected for the pair of compounds BaAuMg2 and BaAuCd2. The magnesium compound shows the higher auridic character, while the cadmium compound shows a tendency towards a three-dimensional cadmium substructure.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"238 1","pages":"57 - 63"},"PeriodicalIF":1.2,"publicationDate":"2022-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47324776","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
Structural study of ceramic samples of the PbTiO3–BaTiO3–BaZrO3 system with a high PbTiO3 content studied by the Rietveld method 采用Rietveld法研究了高PbTiO3含量的PbTiO3 - batio3 - bazro3体系陶瓷样品的结构
IF 1.2 4区 材料科学
Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-11-21 DOI: 10.1515/zkri-2022-0028
Vladimir Sirotinkin, A. Bush, V. Kozlov
{"title":"Structural study of ceramic samples of the PbTiO3–BaTiO3–BaZrO3 system with a high PbTiO3 content studied by the Rietveld method","authors":"Vladimir Sirotinkin, A. Bush, V. Kozlov","doi":"10.1515/zkri-2022-0028","DOIUrl":"https://doi.org/10.1515/zkri-2022-0028","url":null,"abstract":"Abstract The xBa(Ti(1−y)Zry)O3–(1−x)PbTiO3 ceramic samples with x = 0.3, y = 0.95; x = 0.3, y = 0.7; x = 0.3, y = 0.3; x = 0.3, y = 0.05; x = 0.5, y = 0.05 were synthesized by a solid state reaction technique. The XRD patterns of these samples have anisotropic broadening of diffraction peaks. The crystallographic data were analyzed by the Rietveld method. During the refinement process the Stephens’s approach was used. All the samples studied are solid solutions with the tetragonal perovskite structure. The degree of tetragonal distortion of these solid solutions decreases with an increase in the Zr content. The microstructure analysis showed that the broadening of the diffraction peaks on the XRD patterns is due to both strains and small crystallite sizes.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"238 1","pages":"39 - 46"},"PeriodicalIF":1.2,"publicationDate":"2022-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48235800","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Structure and properties of phases from solid solutions YTIn1−x Al x (T = Ni and Cu) 固溶体YTIn1−x Al x (T = Ni和Cu)相的结构和性质
IF 1.2 4区 材料科学
Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-11-07 DOI: 10.1515/zkri-2022-0052
M. Horiacha, G. Nychyporuk, Judith Bönnighausen, F. Stegemann, V. Pavlyuk, R. Pöttgen, V. Zaremba
{"title":"Structure and properties of phases from solid solutions YTIn1−x Al x (T = Ni and Cu)","authors":"M. Horiacha, G. Nychyporuk, Judith Bönnighausen, F. Stegemann, V. Pavlyuk, R. Pöttgen, V. Zaremba","doi":"10.1515/zkri-2022-0052","DOIUrl":"https://doi.org/10.1515/zkri-2022-0052","url":null,"abstract":"Abstract YNiIn and YCuIn form complete solid solutions YNiIn1−x Al x and YCuIn1−x Al x , which were characterized on the basis of X-ray powder diffraction. The ZrNiAl type crystal structures (space groups P 6 ‾ 2 m $Poverline{6}2m$ ) of YNiAl (a = 0.70386(9), c = 0.38327(4) nm, wR 2 = 0.0424), YNiIn0.77Al0.23 (a = 0.73895(9), c = 0.37707(4) nm, wR 2 = 0.0498) and YCuIn0.63Al0.37 (a = 0.73404(7), c = 0.39045(4) nm, wR 2 = 0.0314) were refined from the single crystal X-ray diffraction data. Exemplarily the electronic structure of YNiAl was studied, manifesting substantial Ni–Al bonding within the three-dimensional [NiAl] substructure. Comparison of YNiAl with isotypic YNiIn shows stronger Ni–Al bonding as compared to Ni–In. Magnetic susceptibility measurements of YNiIn1−x Al x (x = 0.1, 0.2, 0.7 and 0.9), YNiIn and YNiAl in the temperature range 3–300 K indicated Pauli paramagnetic behaviour with molar magnetic susceptibility of about 0.15–0.22 × 10−3 emu/mol.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"238 1","pages":"17 - 25"},"PeriodicalIF":1.2,"publicationDate":"2022-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43109277","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Halide-sodalites: thermal behavior at low temperatures and local deviations from the average structure 卤化物钠石:低温下的热行为和局部偏离平均结构
IF 1.2 4区 材料科学
Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-11-04 DOI: 10.1515/zkri-2022-0037
Marius Wolpmann, M. Etter, A. Kirsch, F. Balzaretti, W. Dononelli, L. Robben, T. Gesing
{"title":"Halide-sodalites: thermal behavior at low temperatures and local deviations from the average structure","authors":"Marius Wolpmann, M. Etter, A. Kirsch, F. Balzaretti, W. Dononelli, L. Robben, T. Gesing","doi":"10.1515/zkri-2022-0037","DOIUrl":"https://doi.org/10.1515/zkri-2022-0037","url":null,"abstract":"Abstract Sodalites of the general type |Na8X2|[T1T2O4]6 with X = Cl−, Br−, I− have been synthesized for Al–Si, Ga–Si, Al–Ge and Ga–Ge as T1–T2 frameworks. The structures were examined using in-house and synchrotron X-ray diffraction, Raman spectroscopy, force-field structure optimizations and DFT based ab-initio molecular dynamics (MD) computations. Calculated phonon density of states (PDOS) of the 12 compounds show only minor differences within a framework composition with a lowering of certain phonon energies with increasing anion size. Earlier published Debye and Einstein temperatures obtained with a Debye-Einstein-anharmonicity (DEA) model approach are confirmed using the determined low-temperature lattice parameters (18 K–293 K) and show no correlation with the respective PDOS. Small-box refinements against radial pair distribution functions (PDF) allowed the determination of anisotropic displacement ellipsoids (ADP) for Na+ and O2−, indicating a strong dependency of the ADP of Na+ on the chemical composition. Significantly lower thermal displacements from MD calculations suggested an influence of structural displacements. For compounds with an aspherical ADP for sodium, structural models could be refined in which the sodium is located on two 8e or one 24i site (both partially occupied), and also temperature-dependent (100 K–300 K) for the compounds with Ga–Ge framework. 3D-plots of the bond-valence sums of Na+ further validate the structural differences. These results imply that the local structure of halide-sodalites in many cases is not best described by the known average structure and may even not be cubic.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"238 1","pages":"27 - 38"},"PeriodicalIF":1.2,"publicationDate":"2022-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47454512","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Mixed-valent 1:1 oxidotellurates(IV/VI) of Na, K and Rb: superstructure and three-dimensional disorder Na, K和Rb的混合价1:1氧化碲酸盐(IV/VI):上部结构和三维无序
IF 1.2 4区 材料科学
Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-11-03 DOI: 10.1515/zkri-2022-0036
Hermann Völkl, F. Eder, B. Stöger, M. Weil
{"title":"Mixed-valent 1:1 oxidotellurates(IV/VI) of Na, K and Rb: superstructure and three-dimensional disorder","authors":"Hermann Völkl, F. Eder, B. Stöger, M. Weil","doi":"10.1515/zkri-2022-0036","DOIUrl":"https://doi.org/10.1515/zkri-2022-0036","url":null,"abstract":"Abstract Single crystals of three mixed-valent oxidotellurates(IV/VI) with general formula M2TeIVTeVIO6 (H2O) x (M = Na, K, Rb) were grown under hydrothermal conditions at 210 °C from M2CO3, TeO2 and Te(OH)6 in a 4:1:1 molar ratio. Na2Te2O6·11/8H2O (where TeIVTeVI is abbreviated as Te2) crystallizes as a monoclinic eightfold superstructure with occupational modulation of the water molecules. The structure is built of diperiodic corrugated [Te2O6]2− networks interleaved by the Na atoms and H2O molecules. The hexagonal crystal structures of M2Te2O4(OH)4 (M = K, Rb; x = 2) with P63/mmc symmetry are made up of [Te2O4(OH)4]2− rods extending in the [001] direction. The rods are connected by the M atoms. The [TeIVO2(OH)2] units are disordered about the threefold axis, resulting in pronounced three-dimensional diffuse scattering.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"238 1","pages":"7 - 15"},"PeriodicalIF":1.2,"publicationDate":"2022-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45894550","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A contribution to the perrhenate crystal chemistry: the crystal structures of new CdTh[MoO4]3-type compounds 对高铼酸盐晶体化学的贡献：新型CdTh[MoO4]3型化合物的晶体结构
IF 1.2 4区 材料科学
Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-10-17 DOI: 10.1515/zkri-2022-0043
D. Charkin, P. Chachin, Evgenii V. Nazarchuk, O. Siidra
{"title":"A contribution to the perrhenate crystal chemistry: the crystal structures of new CdTh[MoO4]3-type compounds","authors":"D. Charkin, P. Chachin, Evgenii V. Nazarchuk, O. Siidra","doi":"10.1515/zkri-2022-0043","DOIUrl":"https://doi.org/10.1515/zkri-2022-0043","url":null,"abstract":"Abstract Singe crystals of four new AIMII[ReO4]3 perrhenates (AI = Na, MII = Pb; AI = Na, MII = Sr, Ag, K) have been prepared from the respective AI[ReO4] and MII[ReO4]2 perrhenates using melt and solution evaporation techniques. All new compounds belong to the hexagonal CdTh[MoO4]3 structure type, similar to previously known NaCa[ReO4]3. We discuss the crystal chemical relationships within this structure type and suggest existence of some more representatives involving other tetrahedral anions.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"238 1","pages":"1 - 5"},"PeriodicalIF":1.2,"publicationDate":"2022-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48342138","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The synthesis, crystal structure and conformation analysis of triclopyr ethyl ester 三氯吡啶乙酯的合成、晶体结构及构象分析
IF 1.2 4区 材料科学
Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-10-05 DOI: 10.1515/zkri-2022-0047
Jun-Xia Li, Linying Xiong, Xiao-jie Xu, Chang Liu, Zheng-Guo Wang
{"title":"The synthesis, crystal structure and conformation analysis of triclopyr ethyl ester","authors":"Jun-Xia Li, Linying Xiong, Xiao-jie Xu, Chang Liu, Zheng-Guo Wang","doi":"10.1515/zkri-2022-0047","DOIUrl":"https://doi.org/10.1515/zkri-2022-0047","url":null,"abstract":"Abstract Triclopyr ethyl ester (1) has been co-synthesized through one-pot solvothermal reaction and the crystal structure has been determined by single crystal X-ray structure analysis. The compound C18H16Cl6N2O6 crystallizes in the monoclinic crystal system, P21/c space group with unit-cell parameters: a = 4.9615(2) Å, b = 30.9297(14) Å, c = 15.9155(10) Å, β = 91.466(4)° and Z = 4. Each unit cell is composed of two discrete, similar but reversely arranged triclopyr ethyl ester organic molecules. In the 3D packing plot, 1 is further assembled into a network structure via rich Cl⋯Cl halogen bond interactions. In addition, the crystal structure, the flexible conformation of phenoxy methylene group of 1 has been carefully compared and discussed with those of triclopyr acid.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"237 1","pages":"385 - 391"},"PeriodicalIF":1.2,"publicationDate":"2022-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44653236","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 7
New and refined bond valence parameters for Te4+–F−, Te4+–S2− and Te4+–Se2− ion pairs 新的和改进的Te4+ -F−，Te4+ -S2−和Te4+ -Se2−离子对的键价参数
IF 1.2 4区 材料科学
Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-09-19 DOI: 10.1515/zkri-2022-0042
David Hamani, Lyna Torzuoli, A. Bouzid, P. Thomas, O. Masson
{"title":"New and refined bond valence parameters for Te4+–F−, Te4+–S2− and Te4+–Se2− ion pairs","authors":"David Hamani, Lyna Torzuoli, A. Bouzid, P. Thomas, O. Masson","doi":"10.1515/zkri-2022-0042","DOIUrl":"https://doi.org/10.1515/zkri-2022-0042","url":null,"abstract":"Abstract New and refined bond valence parameters related to ion pairs constituted of the tellurium Te4+ cation and non-oxide X n− anions (X = F, S or Se) are proposed. After a selection of specific crystalline structures, the optimization of the bond valence parameters R and b with a cutoff distance is carried out by minimizing the root mean square deviation of the Te4+ cation valence. The results are R = 1.728 Å and b = 0.622 Å with cutoff = 5.3 Å for the Te4+–F− pair and R = 2.444 Å and b = 0.387 Å with cutoff = 4.5 Å for the Te4+–S2− pair. These parameters lead to a lower dispersion of the calculated valences around the formal valence compared to that obtained with the parameters available in the literature. As for the new set related to the Te4+–Se2− pair, we find R = 2.578 Å and b = 0.296 Å with cutoff = 3.7 Å.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"237 1","pages":"435 - 443"},"PeriodicalIF":1.2,"publicationDate":"2022-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48046524","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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