Materials Data on TaSiNi by Materials Project

Abstract

Ni(Ta)Si crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta3+ is bonded to five equivalent Si4- atoms to form distorted TaSi5 trigonal bipyramids that share corners with eight equivalent NiSi4 tetrahedra, corners with eight equivalent TaSi5 trigonal bipyramids, edges with six equivalent NiSi4 tetrahedra, and edges with six equivalent TaSi5 trigonal bipyramids. There are a spread of Ta–Si bond distances ranging from 2.63–2.66 Å. Ni1+ is bonded to four equivalent Si4- atoms to form NiSi4 tetrahedra that share corners with eight equivalent NiSi4 tetrahedra, corners with eight equivalent TaSi5 trigonal bipyramids, edges with two equivalent NiSi4 tetrahedra, and edges with six equivalent TaSi5 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 Ta3+ and four equivalent Ni1+ atoms.