Materials Data on YSiNi by Materials Project

Abstract

YNiSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded to six equivalent Si4- atoms to form distorted YSi6 octahedra that share corners with twelve equivalent YSi6 octahedra, corners with nine equivalent NiSi4 trigonal pyramids, edges with six equivalent YSi6 octahedra, edges with three equivalent NiSi4 trigonal pyramids, faces with two equivalent YSi6 octahedra, and faces with three equivalent NiSi4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Y–Si bond distances ranging from 2.92–3.06 Å. Ni1+ is bonded to four equivalent Si4- atoms to form NiSi4 trigonal pyramids that share corners with nine equivalent YSi6 octahedra, corners with eight equivalent NiSi4 trigonal pyramids, edges with three equivalent YSi6 octahedra, edges with two equivalent NiSi4 trigonal pyramids, and faces with three equivalent YSi6 octahedra. The corner-sharing octahedra tilt angles range from 5–66°. There are a spread of Ni–Si bond distances ranging from 2.41–2.61 Å. Si4- is bonded in a 10-coordinate geometry to six equivalent Y3+ and four equivalent Ni1+ atoms.