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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >A new structure type in the hexagonal perovskite family; structure determination of the modulated misfit compound Sr9/8TiS3
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A new structure type in the hexagonal perovskite family; structure determination of the modulated misfit compound Sr9/8TiS3

机译:六角形钙钛矿家族中的一种新型结构;失配化合物Sr9 / 8TiS3的结构确定

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摘要

Sr9/8TiS3, strontium titanium sulfide, a new phase in the hexagonal perovskite-like SrxTiS3 system, has been prepared and its structure solved from single-crystal X-ray data within the (3 + 1)-dimensional [(3 + 1)D] formalism. Sr9/8TiS3 crystallizes with trigonal symmetry [R (3) over bar m(00 gamma)0s superspace group], with the following lattice parameters: a(s) = 11.482 (3), c(s) = 2.9843 (8) Angstrom, q = 0.56247 (7)c* and V-s = 340.7 (3) Angstrom(3). The structure was considered as commensurate [R (3) over bar c three-dimensional (3D) space group], but refined within the (3 + 1)D formalism to a residual factor R = 2.79% for 64 parameters and 1084 independent reflections. Original crenel functions were used for the sulfur and strontium description. The structure is different from that of the hexagonal perovskite-like oxide counterparts. The main difference is related to the presence of a new type of polyhedron in the [MS3] transition metal chains, intermediate between the octahedra classically found in such chains and the trigonal prismatic sites encountered in the oxides. [References: 18]
机译:已经制备了Sr9 / 8TiS3(硫化锶钛),它是六方钙钛矿状SrxTiS3系统中的新相,并根据(3 +1)维[(3 +1) D]形式主义。 Sr9 / 8TiS3结晶为三角形对称性[在m(00 gamma)0s条超空间群上的R(3),具有以下晶格参数:a(s)= 11.482(3),c(s)= 2.9843(8)埃,q = 0.56247(7)c *和Vs = 340.7(3)埃(3)。该结构被认为是相称的[bar c三维(3D)空间组上的R(3),但在(3 +1)D形式主义中对64个参数和1084个独立反射的残差因子R = 2.79% 。描述硫和锶时使用了原始的烤架功能。该结构与六方钙钛矿状氧化物对应物的结构不同。主要区别在于[MS3]过渡金属链中存在新型多面体,介于这种链中经典存在的八面体和氧化物中遇到的三角棱柱之间。 [参考:18]

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