Materials Data on Lu6Te2Au by Materials Project

Abstract

Lu6AuTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Lu sites. In the first Lu site, Lu is bonded in a 3-coordinate geometry to two equivalent Au and one Te atom. Both Lu–Au bond lengths are 2.96 Å. The Lu–Te bond length is 3.17 Å. In the second Lu site, Lu is bonded to two equivalent Au and three Te atoms to form distorted edge-sharing LuTe3Au2 square pyramids. Both Lu–Au bond lengths are 2.90 Å. There are one shorter (3.06 Å) and two longer (3.12 Å) Lu–Te bond lengths. In the third Lu site, Lu is bonded in a 4-coordinate geometry to one Au and four Te atoms. The Lu–Au bond length is 3.55 Å. There are a spread of Lu–Te bond distances ranging from 3.02–3.28 Å. In the fourth Lu site, Lu is bonded in a 5-coordinate geometry to three equivalent Au and two equivalent Te atoms. There are two shorter (2.94 Å) and one longer (3.08 Å) Lu–Au bond lengths. Both Lu–Te bond lengths are 3.19 Å. In the fifth Lu site, Lu is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.10 Å) and two longer (3.11 Å) Lu–Te bond lengths. In the sixth Lu site, Lu is bonded in a 2-coordinate geometry to one Au and one Te atom. The Lu–Au bond length is 3.41 Å. The Lu–Te bond length is 3.09 Å. Au is bonded in a 7-coordinate geometry to nine Lu atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Lu atoms. In the second Te site, Te is bonded to seven Lu atoms to form distorted edge-sharing TeLu7 pentagonal bipyramids.