DOI: 10.17188/1666887
title: Materials Data on Tb3(VFe8)4 by Materials Project

description: Tb3(VFe8)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to two V and eighteen Fe atoms. There are one shorter (3.05 Å) and one longer (3.15 Å) Tb–V bond lengths. There are a spread of Tb–Fe bond distances ranging from 3.01–3.22 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to one V and nineteen Fe atoms. The Tb–V bond length is 3.09 Å. There are a spread of Tb–Fe bond distances ranging from 3.01–3.25 Å. In the third Tb site, Tb is bonded in a 12-coordinate geometry to one V and nineteen Fe atoms. The Tb–V bond length is 3.19 Å. There are a spread of Tb–Fe bond distances ranging from 3.01–3.24 Å. There are four inequivalent V sites. In the first V site, V is bonded in a 9-coordinate geometry to one Tb, one V, and twelve Fe atoms. The V–V bond length is 2.39 Å. There are a spread of V–Fe bond distances ranging from 2.58–2.89 Å. In the second V site, V is bonded in a 1-coordinate geometry to one Tb and thirteen Fe atoms. There are a spread of V–Fe bond distances ranging from 2.26–2.85 Å. In the third V site, V is bonded in a 1-coordinate geometry to one Tb and thirteen Fe atoms. There are a spread of V–Fe bond distances ranging from 2.26–2.84 Å. In the fourth V site, V is bonded in a 10-coordinate geometry to one Tb, one V, and twelve Fe atoms. There are a spread of V–Fe bond distances ranging from 2.58–2.88 Å. There are twenty-six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, two equivalent V, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.71 Å. In the second Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeTb2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.73 Å. In the third Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form distorted FeTb2Fe10 cuboctahedra that share corners with eight FeTb2VFe9 cuboctahedra, edges with six FeTb2Fe10 cuboctahedra, and faces with eight FeTb2VFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.73 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, two equivalent V, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.72 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, two equivalent V, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.72 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, two equivalent V, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.72 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, two V, and eight Fe atoms. There are four shorter (2.43 Å) and two longer (2.59 Å) Fe–Fe bond lengths. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, one V, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.60 Å. In the ninth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, one V, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.60 Å. In the tenth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, two V, and eight Fe atoms. There are four shorter (2.43 Å) and two longer (2.59 Å) Fe–Fe bond lengths. In the eleventh Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, one V, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.60 Å. In the twelfth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, one V, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.60 Å. In the thirteenth Fe site, Fe is bonded to two Tb, two V, and eight Fe atoms to form distorted FeTb2V2Fe8 cuboctahedra that share corners with eleven FeTb2Fe10 cuboctahedra, edges with five FeTb2VFe9 cuboctahedra, and faces with six FeTb2VFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.33–2.59 Å. In the fourteenth Fe site, Fe is bonded to two Tb, one V, and nine Fe atoms to form distorted FeTb2VFe9 cuboctahedra that share corners with twelve FeTb2Fe10 cuboctahedra, edges with five FeTb2VFe9 cuboctahedra, and faces with eight FeTb2VFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.33–2.60 Å. In the fifteenth Fe site, Fe is bonded to two Tb, one V, and nine Fe atoms to form FeTb2VFe9 cuboctahedra that share corners with eleven FeTb2Fe10 cuboctahedra, edges with four FeTb2VFe9 cuboctahedra, and faces with eight FeTb2VFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.33–2.60 Å. In the sixteenth Fe site, Fe is bonded to two equivalent Tb, one V, and nine Fe atoms to form distorted FeTb2VFe9 cuboctahedra that share corners with eleven FeTb2VFe9 cuboctahedra, edges with five FeTb2Fe10 cuboctahedra, and faces with eight FeTb2VFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.33–2.60 Å. In the seventeenth Fe site, Fe is bonded to two equivalent Tb, one V, and nine Fe atoms to form distorted FeTb2VFe9 cuboctahedra that share corners with twelve FeTb2VFe9 cuboctahedra, edges with five FeTb2Fe10 cuboctahedra, and faces with eight FeTb2VFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.33–2.60 Å. In the eighteenth Fe site, Fe is bonded to two equivalent Tb, two V, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeTb2V2Fe8 cuboctahedra. There are two shorter (2.33 Å) and two longer (2.59 Å) Fe–Fe bond lengths. In the nineteenth Fe site, Fe is bonded in a distorted single-bond geometry to one Tb, one V, and twelve Fe atoms. All Fe–Fe bond lengths are 2.86 Å. In the twentieth Fe site, Fe is bonded in a distorted single-bond geometry to one Tb, one V, and twelve Fe atoms. All Fe–Fe bond lengths are 2.86 Å. In the twenty-first Fe site, Fe is bonded in a 2-coordinate geometry to one Tb, four V, and nine Fe atoms. The Fe–Fe bond length is 2.39 Å. In the twenty-second Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, two equivalent V, and eleven Fe atoms. The Fe–Fe bond length is 2.39 Å. In the twenty-third Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, two equivalent V, and eleven Fe atoms. The Fe–Fe bond length is 2.38 Å. In the twenty-fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Tb, four V, and nine Fe atoms. In the twenty-fifth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, two equivalent V, and eleven Fe atoms. In the twenty-sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, two equivalent V, and eleven Fe atoms.