Materials Data on ErThRe4 by Materials Project

Abstract

ThErRe4 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 Er, and twelve Re atoms. All Th–Th bond lengths are 3.31 Å. The Th–Er bond length is 3.46 Å. There are a spread of Th–Re bond distances ranging from 3.16–3.30 Å. Er is bonded in a 12-coordinate geometry to one Th and twelve Re atoms. There are nine shorter (3.16 Å) and three longer (3.17 Å) Er–Re bond lengths. There are three inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Er and six equivalent Re atoms to form ReEr6Re6 cuboctahedra that share corners with twelve equivalent ReEr3Th3Re6 cuboctahedra, edges with six equivalent ReEr6Re6 cuboctahedra, and faces with twenty ReTh6Re6 cuboctahedra. All Re–Re bond lengths are 2.72 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 ReEr3Th3Re6 cuboctahedra, edges with six equivalent ReTh6Re6 cuboctahedra, and faces with twenty ReEr6Re6 cuboctahedra. All Re–Re bond lengths are 2.86 Å. In the third Re site, Re is bonded to three equivalent Th, three equivalent Er, and six Re atoms to form ReEr3Th3Re6 cuboctahedra that share corners with eighteen ReEr6Re6 cuboctahedra, edges with six equivalent ReEr3Th3Re6 cuboctahedra, and faces with eighteen ReEr6Re6 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.75 Å) Re–Re bond lengths.