Materials Data on Ca3Lu by Materials Project

Abstract

Ca3Lu 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 Lu atoms to form CaCa8Lu4 cuboctahedra that share corners with four equivalent LuCa12 cuboctahedra, corners with fourteen equivalent CaCa8Lu4 cuboctahedra, edges with six equivalent LuCa12 cuboctahedra, edges with twelve equivalent CaCa8Lu4 cuboctahedra, faces with four equivalent LuCa12 cuboctahedra, and faces with sixteen equivalent CaCa8Lu4 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.67–3.84 Å. There are two shorter (3.75 Å) and two longer (3.76 Å) Ca–Lu bond lengths. Lu is bonded to twelve equivalent Ca atoms to form LuCa12 cuboctahedra that share corners with six equivalent LuCa12 cuboctahedra, corners with twelve equivalent CaCa8Lu4 cuboctahedra, edges with eighteen equivalent CaCa8Lu4 cuboctahedra, faces with eight equivalent LuCa12 cuboctahedra, and faces with twelve equivalent CaCa8Lu4 cuboctahedra.