Li4P2S6的孪生单晶结构

IF 0.9 4区 材料科学 Q3 CRYSTALLOGRAPHY
H. Ben Yahia, K. Motohashi, S. Mori, Atsushi Sakuda, A. Hayashi
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引用次数: 0

摘要

摘要在制备Li7P3S10O的过程中,意外地获得了黄色针状的Li4P2S6单晶。根据单晶X射线衍射数据[wR(F2)=0.069716反射,40个变量]确定了Li4P2S6的孪晶晶体结构。Li4P2S6在三角体系中结晶,空间群P3‾m1$P\overline{3}m1$(N°164),a=10.5042(8) Å,c=6.5837(6) Å,V=629.11(9) Å3和Z=2。锂八面体形成[Li4S6]8−蜂窝状结构,二磷酸单元位于其中。我们的晶体结构与P63/mcm-,P3‾1m$P\overline的晶体结构的比较{3}1m$-和P321-Li4P2S6证明了群-亚群关系,并将相同[Li4S6]8−3d框架内磷原子的无序或有序与晶胞(a~6.07的亚胞 Å与a~10.5的超晶胞 Å)。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Twinned single crystal structure of Li4P2S6
Abstract Yellow needles-like single crystals of Li4P2S6 were obtained serendipitously during the preparation of Li7P3S10O. The twinned crystal structure of Li4P2S6 was determined from single-crystal X-ray diffraction data [wR(F2) = 0.069, 716 reflections, 40 variables]. Li4P2S6 crystallizes in the trigonal system, space group P 3 ‾ m 1 $P\overline{3}m1$ (N° 164), a = 10.5042(8) Å, c = 6.5837(6) Å, V = 629.11(9) Å3 and Z = 2. The lithium octahedra form a [Li4S6]8− honeycomb-like structure within which diphosphate units are located. The comparison of our crystal structure to those of P63/mcm-, P 3 ‾ 1 m $P\overline{3}1m$ -, and P321-Li4P2S6 demonstrated group-subgroup relationships and associated the disorder or order of the phosphorus atoms within the identical [Li4S6]8− 3d-frameworks to the choice of the unit cell (the subcell with a ∼ 6.07 Å vs. the supercell with a ∼ 10.5 Å).
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来源期刊
CiteScore
2.00
自引率
16.70%
发文量
55
期刊介绍: Zeitschrift für Kristallographie – Crystalline Materials was founded in 1877 by Paul von Groth and is today one of the world’s oldest scientific journals. It offers a place for researchers to present results of their theoretical experimental crystallographic studies. The journal presents significant results on structures and on properties of organic/inorganic substances with crystalline character, periodically ordered, modulated or quasicrystalline on static and dynamic phenomena applying the various methods of diffraction, spectroscopy and microscopy.
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