Materials Data on Zn3C by Materials Project

Abstract

Zn3C is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to eight Zn and four equivalent C atoms to form distorted ZnZn8C4 cuboctahedra that share corners with twelve equivalent ZnZn8C4 cuboctahedra, edges with eight equivalent ZnZn8C4 cuboctahedra, edges with eight equivalent CZn12 cuboctahedra, faces with four equivalent CZn12 cuboctahedra, and faces with ten equivalent ZnZn8C4 cuboctahedra. There are four shorter (2.60 Å) and four longer (2.64 Å) Zn–Zn bond lengths. All Zn–C bond lengths are 2.64 Å. In the second Zn site, Zn is bonded in a distorted square co-planar geometry to eight equivalent Zn and four equivalent C atoms. All Zn–C bond lengths are 2.60 Å. C is bonded to twelve Zn atoms to form CZn12 cuboctahedra that share corners with four equivalent CZn12 cuboctahedra, edges with eight equivalent CZn12 cuboctahedra, edges with sixteen equivalent ZnZn8C4 cuboctahedra, faces with four equivalent CZn12 cuboctahedra, and faces with eight equivalent ZnZn8C4 cuboctahedra.