Materials Data on Lu6AgTe2 by Materials Project

Abstract

Lu6AgTe2 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 Ag and one Te atom. Both Lu–Ag bond lengths are 2.98 Å. The Lu–Te bond length is 3.17 Å. In the second Lu site, Lu is bonded to three equivalent Ag and two equivalent Te atoms to form distorted LuAg3Te2 square pyramids that share corners with two equivalent LuAg2Te3 square pyramids and edges with seven LuAg3Te2 square pyramids. There are two shorter (3.01 Å) and one longer (3.07 Å) Lu–Ag bond lengths. Both Lu–Te bond lengths are 3.17 Å. In the third Lu site, Lu is bonded to two equivalent Ag and three Te atoms to form a mixture of distorted corner and edge-sharing LuAg2Te3 square pyramids. Both Lu–Ag bond lengths are 2.94 Å. There are one shorter (3.05 Å) and two longer (3.09 Å) Lu–Te bond lengths. In the fourth Lu site, Lu is bonded in a 4-coordinate geometry to one Ag and four Te atoms. The Lu–Ag bond length is 3.57 Å. There are a spread of Lu–Te bond distances ranging from 3.03–3.30 Å. In the fifth Lu site, Lu is bonded in a 1-coordinate geometry to one Ag and one Te atom. The Lu–Ag bond length is 3.43 Å. The Lu–Te bond length is 3.10 Å. In the sixth 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. Ag 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 7-coordinate geometry to seven Lu atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Lu atoms.