Materials Data on Lu5(TeAu)2 by Materials Project

Abstract

Lu5(AuTe)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to four Au and two equivalent Te atoms to form LuTe2Au4 octahedra that share corners with four equivalent LuTe2Au4 octahedra, corners with twelve equivalent LuTe3Au3 pentagonal pyramids, and faces with eight equivalent LuTe3Au3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 49°. There are two shorter (3.04 Å) and two longer (3.05 Å) Lu–Au bond lengths. Both Lu–Te bond lengths are 3.18 Å. In the second Lu site, Lu is bonded to three Au and three Te atoms to form distorted LuTe3Au3 pentagonal pyramids that share corners with three equivalent LuTe2Au4 octahedra, corners with ten equivalent LuTe3Au3 pentagonal pyramids, edges with seven equivalent LuTe3Au3 pentagonal pyramids, faces with two equivalent LuTe2Au4 octahedra, and faces with two equivalent LuTe3Au3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 35–41°. There are a spread of Lu–Au bond distances ranging from 2.92–3.00 Å. There are a spread of Lu–Te bond distances ranging from 3.14–3.23 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 8-coordinate geometry to eight Lu atoms. In the second Au site, Au is bonded in a 8-coordinate geometry to eight Lu atoms. There are a spread of Au–Lu bond distances ranging from 2.92–3.00 Å. In the third Au site, Au is bonded in a 8-coordinate geometry to eight Lu atoms. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 7-coordinate geometry to seven Lu atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Lu atoms. The Te–Lu bond length is 3.18 Å. In the third Te site, Te is bonded in a 7-coordinate geometry to seven Lu atoms. The Te–Lu bond length is 3.18 Å.