DOI: 10.17188/1191625
title: Materials Data on Tm4Zn5Ge6 by Materials Project

description: Tm4Zn5Ge6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded in a 11-coordinate geometry to five Zn and six Ge atoms. There are a spread of Tm–Zn bond distances ranging from 3.01–3.10 Å. There are a spread of Tm–Ge bond distances ranging from 3.01–3.13 Å. In the second Tm site, Tm is bonded to six Ge atoms to form distorted TmGe6 octahedra that share a cornercorner with one TmGe6 octahedra, a cornercorner with one ZnGe4 tetrahedra, edges with four TmGe6 octahedra, and edges with two equivalent ZnGe4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Tm–Ge bond distances ranging from 2.91–3.02 Å. In the third Tm site, Tm is bonded to six Ge atoms to form distorted TmGe6 octahedra that share a cornercorner with one TmGe6 octahedra, a cornercorner with one ZnGe4 tetrahedra, edges with four TmGe6 octahedra, and edges with two equivalent ZnGe4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Tm–Ge bond distances ranging from 2.87–2.92 Å. In the fourth Tm site, Tm 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) Tm–Zn bond lengths. There are a spread of Tm–Ge bond distances ranging from 2.99–3.14 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Tm and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.51–2.58 Å. In the second Zn site, Zn is bonded in a 4-coordinate geometry to two Tm and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.54–2.63 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Tm and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.51–2.74 Å. In the fourth Zn site, Zn is bonded to four Ge atoms to form distorted ZnGe4 tetrahedra that share corners with two TmGe6 octahedra, corners with two equivalent ZnGe4 tetrahedra, and edges with four TmGe6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Zn–Ge bond distances ranging from 2.54–2.66 Å. In the fifth Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Tm and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.51–2.75 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded to three Tm and four Zn atoms to form distorted edge-sharing GeTm3Zn4 pentagonal bipyramids. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Tm, 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 Tm and four Zn atoms to form distorted edge-sharing GeTm3Zn4 pentagonal bipyramids. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Tm, two Zn, and one Ge atom. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to four Tm and five Zn atoms. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Tm and four Zn atoms.