Materials Data on Ta9(CoS3)2 by Materials Project

Abstract

Ta9(CoS3)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 in a 3-coordinate geometry to two equivalent Co and three S atoms. Both Ta–Co bond lengths are 3.01 Å. There are two shorter (2.51 Å) and one longer (2.54 Å) Ta–S bond lengths. In the second Ta site, Ta is bonded to two equivalent Co and three S atoms to form a mixture of distorted edge and corner-sharing TaCo2S3 trigonal bipyramids. Both Ta–Co bond lengths are 2.49 Å. There are one shorter (2.41 Å) and two longer (2.55 Å) Ta–S bond lengths. Co 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 4-coordinate geometry to four Ta atoms. In the second S site, S is bonded in a distorted pentagonal planar geometry to five Ta atoms.