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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Structures and phase transitions of the A(7)PSe(6) (A = Ag, Cu) argyrodite-type ionic conductors. I. Ag7PSe6
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Structures and phase transitions of the A(7)PSe(6) (A = Ag, Cu) argyrodite-type ionic conductors. I. Ag7PSe6

机译：A（7）PSe（6）（A = Ag，Cu）香膏型离子导体的结构和相变。 I.Ag7PSe6

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摘要

The crystal structures of the two polymorphic forms of the argyrodite Ag7PSe6 compound are analysed by means of single-crystal X-ray diffraction. Above the phase transition at 453 K leading to the ionic conducting phase, gamma-Ag7PSe6 crystallizes in cubic symmetry space group , with a = 10.838 (3) Angstrom, V = 1273.1(12) Angstrom(3) and Z = 4 at 473 K. The refinement of the 473 K structure leads to a reliability factor of R = 0.0326 for 192 independent reflections and 33 variables. Diffusion paths for silver d(10) ions are evidenced by means of a combination of a Gram-Charlier development of the atomic displacement factors and a split model. Below the phase transition beta-Ag7PSe6 crystallizes again in cubic symmetry, but with the space group P2(1)3 and a = 10.772 (2) Angstrom, V = 1250.1(6) Angstrom(3) and Z = 4 at room temperature. The refinement of the 293 K structure leads to a reliability factor of R = 0.0267 for 1125 independent reflections and 68 variables. In the beta-Ag7PSe6 ordered phase the silver cations are found in various sites corresponding to the most pronounced probability density locations of the high-temperature diffusion paths. Those positions correspond to low coordination (2, 3 and 4) sites, in agreement with the silver preference for such environments. In addition, the Ag atoms are found slightly displaced from the true linear, triangular or tetrahedral coordination, as expected from second-order Jahn-Teller effects. [References: 25]
机译：借助单晶X射线衍射分析了两种银晶Ag7PSe6多晶型物的晶体结构。在453 K导致离子导电相的相变以上，γ-Ag7PSe6在立方对称空间群处结晶，a = 10.838（3）埃，V = 1273.1（12）埃（ 3），在473 K时Z =4。对192 K独立反射和33个变量，473 K结构的改进导致可靠性系数R = 0.0326。银d（10）离子的扩散路径是通过原子位移因子的克兰-夏利发展和分裂模型的组合来证明的。在相变以下，β-Ag7PSe6再次以立方对称结晶，但在室温下空间群P2（1）3和a = 10.772（2）埃，V = 1250.1（6）埃（3）和Z = 4。 293 K结构的改进导致1125个独立反射和68个变量的可靠性因子R = 0.0267。在β-Ag7PSe6有序相中，在与高温扩散路径最明显的概率密度位置相对应的各个位置发现了银阳离子。这些位置对应于低协调性（2、3和4）位置，与此类环境的白银偏好相一致。另外，正如二阶Jahn-Teller效应所预期的，发现Ag原子与真正的线性，三角形或四面体配位略有偏离。 [参考：25]

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