Materials Data on Ca3Mg by Materials Project

Abstract

MgCa3 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 Mg atoms to form distorted CaCa8Mg4 cuboctahedra that share corners with four equivalent MgCa12 cuboctahedra, corners with fourteen equivalent CaCa8Mg4 cuboctahedra, edges with six equivalent MgCa12 cuboctahedra, edges with twelve equivalent CaCa8Mg4 cuboctahedra, faces with four equivalent MgCa12 cuboctahedra, and faces with sixteen equivalent CaCa8Mg4 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.64–3.79 Å. There are two shorter (3.67 Å) and two longer (3.72 Å) Ca–Mg bond lengths. Mg is bonded to twelve equivalent Ca atoms to form MgCa12 cuboctahedra that share corners with six equivalent MgCa12 cuboctahedra, corners with twelve equivalent CaCa8Mg4 cuboctahedra, edges with eighteen equivalent CaCa8Mg4 cuboctahedra, faces with eight equivalent MgCa12 cuboctahedra, and faces with twelve equivalent CaCa8Mg4 cuboctahedra.