Materials Data on TiSiNi by Materials Project

Abstract

TiNiSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti2+ is bonded to five equivalent Si4- atoms to form distorted TiSi5 trigonal bipyramids that share corners with eight equivalent NiSi4 tetrahedra, corners with eight equivalent TiSi5 trigonal bipyramids, edges with six equivalent NiSi4 tetrahedra, and edges with six equivalent TiSi5 trigonal bipyramids. There are a spread of Ti–Si bond distances ranging from 2.58–2.64 Å. Ni2+ is bonded to four equivalent Si4- atoms to form NiSi4 tetrahedra that share corners with eight equivalent NiSi4 tetrahedra, corners with eight equivalent TiSi5 trigonal bipyramids, edges with two equivalent NiSi4 tetrahedra, and edges with six equivalent TiSi5 trigonal bipyramids. There are a spread of Ni–Si bond distances ranging from 2.30–2.36 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Ti2+ and four equivalent Ni2+ atoms.