Materials Data on Ta9(FeS3)2 by Materials Project

Ta9(FeS3)2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Fe and three S atoms. Both Ta–Fe bond lengths are 2.57 Å. There are one shorter (2.42 Å) and two longer (2.59 Å) Ta–S bond lengths. In the second Ta site, Ta is bonded to two equivalent Fe and three S atoms to form a mixture of distorted corner and edge-sharing TaFe2S3 trigonal bipyramids. Both Ta–Fe bond lengths are 2.42 Å. There are one shorter (2.44 Å) and two longer (2.54 Å) Ta–S bond lengths. In the third Ta site, Ta is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.51 Å) and two longer (2.52 Å) Ta–S bond lengths. Fe is bonded in a 6-coordinate geometry to six Ta atoms. There are three inequivalent S sites. In the first S site, S is bonded in a distorted pentagonal planar geometry to five Ta atoms. In the second S site, S is bonded in a distorted rectangular see-saw-like geometry to four Ta atoms. In the third S site, S is bonded in a 4-coordinate geometry to four Ta atoms.

Ta₉(FeS₃)₂ 晶体属于六方晶系 P-62m 空间群，其结构为三维结构。存在三种不等价的 Ta 原子位点：在第一个 Ta 位点中，Ta 原子以五配位几何构型与两个等价的 Fe 原子和三个 S 原子成键，Ta–Fe 键长均为 2.57 Å，Ta–S 键长包含一组较短键（2.42 Å）和两组较长键（2.59 Å）；在第二个 Ta 位点中，Ta 原子与两个等价的 Fe 原子和三个 S 原子成键，形成扭曲的、通过顶点和边共享的 TaFe₂S₃ 三角双锥结构的混合体，Ta–Fe 键长均为 2.42 Å且 Ta–S 键长包含一组较短键（2.44 Å）和两组较长键（2.54 Å）；在第三个 Ta 位点中，Ta 原子以三配位几何构型与三个 S 原子成键，Ta–S 键长包含一组较短键（2.51 Å）和两组较长键（2.52 Å）。Fe 原子以六配位几何构型与六个 Ta 原子成键。存在三种不等价的 S 原子位点：在第一个 S 位点中，S 原子以扭曲的五边形平面几何构型与五个 Ta 原子成键；在第二个 S 位点中，S原子以扭曲的矩形跷跷板状几何构型与四个 Ta 原子成键；在第三个 S 位点中，S 原子以四配位几何构型与四个 Ta 原子成键。