Materials Data on CaTb3 by Materials Project

Abstract

CaTb3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded to twelve Tb atoms to form CaTb12 cuboctahedra that share corners with four equivalent CaTb12 cuboctahedra, corners with eight equivalent TbCa4Tb8 cuboctahedra, edges with eight equivalent CaTb12 cuboctahedra, edges with sixteen equivalent TbCa4Tb8 cuboctahedra, faces with four equivalent CaTb12 cuboctahedra, and faces with fourteen TbCa4Tb8 cuboctahedra. There are eight shorter (3.61 Å) and four longer (3.62 Å) Ca–Tb bond lengths. There are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Ca and eight Tb atoms to form TbCa4Tb8 cuboctahedra that share corners with twelve equivalent TbCa4Tb8 cuboctahedra, edges with eight equivalent CaTb12 cuboctahedra, edges with sixteen TbCa4Tb8 cuboctahedra, faces with four equivalent CaTb12 cuboctahedra, and faces with fourteen TbCa4Tb8 cuboctahedra. There are four shorter (3.61 Å) and four longer (3.62 Å) Tb–Tb bond lengths. In the second Tb site, Tb is bonded to four equivalent Ca and eight equivalent Tb atoms to form TbCa4Tb8 cuboctahedra that share corners with four equivalent TbCa4Tb8 cuboctahedra, corners with eight equivalent CaTb12 cuboctahedra, edges with twenty-four TbCa4Tb8 cuboctahedra, faces with six equivalent CaTb12 cuboctahedra, and faces with twelve TbCa4Tb8 cuboctahedra.