Materials Data on ZnSi3 by Materials Project

Abstract

ZnSi3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zn is bonded to twelve Si atoms to form ZnSi12 cuboctahedra that share corners with four equivalent ZnSi12 cuboctahedra, edges with eight equivalent ZnSi12 cuboctahedra, edges with sixteen equivalent SiZn4Si8 cuboctahedra, faces with four equivalent ZnSi12 cuboctahedra, and faces with eight equivalent SiZn4Si8 cuboctahedra. There are four shorter (2.69 Å) and eight longer (2.84 Å) Zn–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Zn and eight Si atoms to form distorted SiZn4Si8 cuboctahedra that share corners with twelve equivalent SiZn4Si8 cuboctahedra, edges with eight equivalent ZnSi12 cuboctahedra, edges with eight equivalent SiZn4Si8 cuboctahedra, faces with four equivalent ZnSi12 cuboctahedra, and faces with ten equivalent SiZn4Si8 cuboctahedra. There are four shorter (2.69 Å) and four longer (2.84 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a distorted square co-planar geometry to four equivalent Zn and eight equivalent Si atoms.