Materials Data on Tb3Ce by Materials Project

Abstract

Tb3Ce is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to twelve Tb atoms to form TbTb12 cuboctahedra that share corners with six equivalent TbTb12 cuboctahedra, corners with twelve equivalent CeTb6Ce6 cuboctahedra, edges with eighteen TbTb12 cuboctahedra, faces with two equivalent CeTb6Ce6 cuboctahedra, and faces with eighteen TbTb12 cuboctahedra. There are six shorter (3.55 Å) and six longer (3.56 Å) Tb–Tb bond lengths. In the second Tb site, Tb is bonded to nine Tb and three equivalent Ce atoms to form TbTb9Ce3 cuboctahedra that share corners with eighteen equivalent TbTb9Ce3 cuboctahedra, edges with six equivalent CeTb6Ce6 cuboctahedra, edges with twelve TbTb12 cuboctahedra, faces with six equivalent CeTb6Ce6 cuboctahedra, and faces with fourteen TbTb12 cuboctahedra. All Tb–Tb bond lengths are 3.56 Å. All Tb–Ce bond lengths are 3.55 Å. Ce is bonded to six equivalent Tb and six equivalent Ce atoms to form CeTb6Ce6 cuboctahedra that share corners with six equivalent CeTb6Ce6 cuboctahedra, corners with twelve equivalent TbTb12 cuboctahedra, edges with six equivalent CeTb6Ce6 cuboctahedra, edges with twelve equivalent TbTb9Ce3 cuboctahedra, faces with six equivalent CeTb6Ce6 cuboctahedra, and faces with fourteen TbTb12 cuboctahedra. All Ce–Ce bond lengths are 3.56 Å.