Materials Data on Ta3V7Si6 by Materials Project

Abstract

Ta3V7Si6 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ta3+ is bonded to five Si4- atoms to form TaSi5 trigonal bipyramids that share corners with eight equivalent TaSi5 trigonal bipyramids and edges with six equivalent VSi5 trigonal bipyramids. There are a spread of Ta–Si bond distances ranging from 2.59–2.71 Å. There are two inequivalent V+2.14+ sites. In the first V+2.14+ site, V+2.14+ is bonded in a 8-coordinate geometry to two equivalent V+2.14+ and six Si4- atoms. There are one shorter (2.41 Å) and one longer (2.48 Å) V–V bond lengths. There are three shorter (2.53 Å) and three longer (2.56 Å) V–Si bond lengths. In the second V+2.14+ site, V+2.14+ is bonded to five Si4- atoms to form distorted VSi5 trigonal bipyramids that share corners with eight equivalent VSi5 trigonal bipyramids and edges with six equivalent TaSi5 trigonal bipyramids. There are a spread of V–Si bond distances ranging from 2.51–2.67 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Ta3+ and seven V+2.14+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Ta3+ and six V+2.14+ atoms.