DOI: 10.17188/1191627
title: Materials Data on Lu4Zn5Ge6 by Materials Project

description: Lu4Zn5Ge6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 11-coordinate geometry to five Zn and six Ge atoms. There are three shorter (3.01 Å) and two longer (3.09 Å) Lu–Zn bond lengths. There are a spread of Lu–Ge bond distances ranging from 3.00–3.12 Å. In the second Lu site, Lu is bonded to six Ge atoms to form distorted LuGe6 octahedra that share a cornercorner with one LuGe6 octahedra, a cornercorner with one ZnGe4 tetrahedra, edges with four LuGe6 octahedra, and edges with two equivalent ZnGe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Lu–Ge bond distances ranging from 2.89–3.01 Å. In the third Lu site, Lu is bonded to six Ge atoms to form distorted LuGe6 octahedra that share a cornercorner with one LuGe6 octahedra, a cornercorner with one ZnGe4 tetrahedra, edges with four LuGe6 octahedra, and edges with two equivalent ZnGe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Lu–Ge bond distances ranging from 2.85–2.90 Å. In the fourth Lu site, Lu is bonded in a 10-coordinate geometry to three Zn and seven Ge atoms. There are one shorter (3.12 Å) and two longer (3.24 Å) Lu–Zn bond lengths. There are a spread of Lu–Ge bond distances ranging from 2.97–3.13 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Lu and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.51–2.56 Å. In the second Zn site, Zn is bonded in a 4-coordinate geometry to two Lu and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.55–2.63 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Lu and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.50–2.73 Å. In the fourth Zn site, Zn is bonded to four Ge atoms to form distorted ZnGe4 tetrahedra that share corners with two LuGe6 octahedra, corners with two equivalent ZnGe4 tetrahedra, and edges with four LuGe6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Zn–Ge bond distances ranging from 2.53–2.65 Å. In the fifth Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Lu and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.51–2.74 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded to three Lu and four Zn atoms to form distorted edge-sharing GeLu3Zn4 pentagonal bipyramids. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Lu, one Zn, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the third Ge site, Ge is bonded to three Lu and four Zn atoms to form distorted edge-sharing GeLu3Zn4 pentagonal bipyramids. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Lu, two Zn, and one Ge atom. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to four Lu and five Zn atoms. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Lu and four Zn atoms.