Materials Data on TiCuSi by Materials Project

Abstract

CuSiTi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti3+ is bonded to five equivalent Si4- atoms to form distorted TiSi5 trigonal bipyramids that share corners with eight equivalent CuSi4 tetrahedra, corners with eight equivalent TiSi5 trigonal bipyramids, edges with six equivalent CuSi4 tetrahedra, and edges with six equivalent TiSi5 trigonal bipyramids. There are a spread of Ti–Si bond distances ranging from 2.61–2.69 Å. Cu1+ is bonded to four equivalent Si4- atoms to form CuSi4 tetrahedra that share corners with eight equivalent CuSi4 tetrahedra, corners with eight equivalent TiSi5 trigonal bipyramids, edges with two equivalent CuSi4 tetrahedra, and edges with six equivalent TiSi5 trigonal bipyramids. There are a spread of Cu–Si bond distances ranging from 2.35–2.43 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Ti3+ and four equivalent Cu1+ atoms.