Materials Data on Ta9(NiS3)2 by Materials Project

Abstract

Ta9(NiS3)2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to two equivalent Ni and three S atoms to form a mixture of distorted edge and corner-sharing TaNi2S3 trigonal bipyramids. Both Ta–Ni bond lengths are 2.51 Å. There are one shorter (2.40 Å) and two longer (2.53 Å) Ta–S bond lengths. In the second Ta site, Ta is bonded in a 3-coordinate geometry to two equivalent Ni and three S atoms. Both Ta–Ni bond lengths are 2.98 Å. There are two shorter (2.52 Å) and one longer (2.55 Å) Ta–S bond lengths. Ni is bonded in a 6-coordinate geometry to nine Ta atoms. There are two 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.