Materials Data on TbThRe4 by Materials Project

Abstract

ThTbRe4 is Cubic Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to three equivalent Th, one Tb, and twelve Re atoms. All Th–Th bond lengths are 3.33 Å. The Th–Tb bond length is 3.46 Å. There are a spread of Th–Re bond distances ranging from 3.18–3.30 Å. Tb is bonded in a 12-coordinate geometry to one Th, three equivalent Tb, and twelve Re atoms. All Tb–Tb bond lengths are 3.33 Å. All Tb–Re bond lengths are 3.18 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Tb and six equivalent Re atoms to form ReTb6Re6 cuboctahedra that share corners with twelve equivalent ReTb3Th3Re6 cuboctahedra, edges with six equivalent ReTb6Re6 cuboctahedra, and faces with twenty ReTh6Re6 cuboctahedra. All Re–Re bond lengths are 2.74 Å. In the second Re site, Re is bonded to six equivalent Th and six equivalent Re atoms to form ReTh6Re6 cuboctahedra that share corners with twelve equivalent ReTb3Th3Re6 cuboctahedra, edges with six equivalent ReTh6Re6 cuboctahedra, and faces with twenty ReTb6Re6 cuboctahedra. All Re–Re bond lengths are 2.85 Å. In the third Re site, Re is bonded to three equivalent Th, three equivalent Tb, and six Re atoms to form ReTb3Th3Re6 cuboctahedra that share corners with eighteen ReTb6Re6 cuboctahedra, edges with six equivalent ReTb3Th3Re6 cuboctahedra, and faces with eighteen ReTb6Re6 cuboctahedra. There are two shorter (2.66 Å) and two longer (2.77 Å) Re–Re bond lengths.