Materials Data on LiCa3 by Materials Project

Abstract

Ca3Li is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to twelve equivalent Ca atoms to form LiCa12 cuboctahedra that share corners with six equivalent LiCa12 cuboctahedra, corners with twelve equivalent CaLi4Ca8 cuboctahedra, edges with eighteen equivalent CaLi4Ca8 cuboctahedra, faces with eight equivalent LiCa12 cuboctahedra, and faces with twelve equivalent CaLi4Ca8 cuboctahedra. There are six shorter (3.74 Å) and six longer (3.75 Å) Li–Ca bond lengths. Ca is bonded to four equivalent Li and eight equivalent Ca atoms to form CaLi4Ca8 cuboctahedra that share corners with four equivalent LiCa12 cuboctahedra, corners with fourteen equivalent CaLi4Ca8 cuboctahedra, edges with six equivalent LiCa12 cuboctahedra, edges with twelve equivalent CaLi4Ca8 cuboctahedra, faces with four equivalent LiCa12 cuboctahedra, and faces with sixteen equivalent CaLi4Ca8 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.69–3.80 Å.