Materials Data on Ca3Zn by Materials Project

Abstract

Ca3Zn is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to eight equivalent Ca and four equivalent Zn atoms to form distorted CaCa8Zn4 cuboctahedra that share corners with four equivalent ZnCa12 cuboctahedra, corners with fourteen equivalent CaCa8Zn4 cuboctahedra, edges with six equivalent ZnCa12 cuboctahedra, edges with twelve equivalent CaCa8Zn4 cuboctahedra, faces with four equivalent ZnCa12 cuboctahedra, and faces with sixteen equivalent CaCa8Zn4 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.47–3.75 Å. There are two shorter (3.48 Å) and two longer (3.61 Å) Ca–Zn bond lengths. Zn is bonded to twelve equivalent Ca atoms to form ZnCa12 cuboctahedra that share corners with six equivalent ZnCa12 cuboctahedra, corners with twelve equivalent CaCa8Zn4 cuboctahedra, edges with eighteen equivalent CaCa8Zn4 cuboctahedra, faces with eight equivalent ZnCa12 cuboctahedra, and faces with twelve equivalent CaCa8Zn4 cuboctahedra.