Materials Data on Ca3Tb by Materials Project

Abstract

Ca3Tb 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 Tb atoms to form CaCa8Tb4 cuboctahedra that share corners with four equivalent TbCa12 cuboctahedra, corners with fourteen equivalent CaCa8Tb4 cuboctahedra, edges with six equivalent TbCa12 cuboctahedra, edges with twelve equivalent CaCa8Tb4 cuboctahedra, faces with four equivalent TbCa12 cuboctahedra, and faces with sixteen equivalent CaCa8Tb4 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.71–3.87 Å. All Ca–Tb bond lengths are 3.79 Å. Tb is bonded to twelve equivalent Ca atoms to form TbCa12 cuboctahedra that share corners with six equivalent TbCa12 cuboctahedra, corners with twelve equivalent CaCa8Tb4 cuboctahedra, edges with eighteen equivalent CaCa8Tb4 cuboctahedra, faces with eight equivalent TbCa12 cuboctahedra, and faces with twelve equivalent CaCa8Tb4 cuboctahedra.