Materials Data on Ti5CoSb3 by Materials Project
Ti5CoSb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to two equivalent Co and five equivalent Sb atoms to form a mixture of distorted face, edge, and corner-sharing TiCo2Sb5 pentagonal bipyramids. Both Ti–Co bond lengths are 2.46 Å. There are a spread of Ti–Sb bond distances ranging from 2.80–2.95 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti and six equivalent Sb atoms. Both Ti–Ti bond lengths are 2.72 Å. All Ti–Sb bond lengths are 2.87 Å. Co is bonded to six equivalent Ti atoms to form face-sharing CoTi6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Ti atoms.
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