DOI: 10.17188/1662737
title: Materials Data on Tb4Fe34C3 by Materials Project

description: Tb4Fe34C3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a distorted bent 120 degrees geometry to nine Fe and two C atoms. There are a spread of Tb–Fe bond distances ranging from 3.04–3.39 Å. Both Tb–C bond lengths are 2.52 Å. In the second Tb site, Tb is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Tb–Fe bond distances ranging from 3.02–3.33 Å. The Tb–C bond length is 2.54 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.75 Å. The Fe–C bond length is 1.86 Å. In the second Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.41–2.74 Å. The Fe–C bond length is 1.86 Å. In the third Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.76 Å. The Fe–C bond length is 1.85 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.77 Å. In the fifth Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form distorted FeTb2Fe10 cuboctahedra that share corners with nine FeTb2Fe10 cuboctahedra, corners with four CTb2Fe4 octahedra, edges with three FeTb2Fe10 cuboctahedra, edges with two CTb2Fe4 octahedra, and faces with nine FeTb2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.75 Å. In the sixth Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form distorted FeTb2Fe10 cuboctahedra that share corners with ten FeTb2Fe10 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, edges with four FeTb2Fe10 cuboctahedra, an edgeedge with one CTb2Fe4 octahedra, and faces with twelve FeTb2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.76 Å. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.68 Å. In the eighth Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.68 Å. In the ninth Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form FeTb2Fe10 cuboctahedra that share corners with eight FeTb2Fe10 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, edges with four FeTb2Fe10 cuboctahedra, faces with eight FeTb2Fe10 cuboctahedra, and faces with two equivalent CTb2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.47 Å) and two longer (2.48 Å) Fe–Fe bond lengths. In the tenth Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form FeTb2Fe10 cuboctahedra that share corners with ten FeTb2Fe10 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, edges with six FeTb2Fe10 cuboctahedra, and faces with ten FeTb2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.47 Å) and two longer (2.49 Å) Fe–Fe bond lengths. In the eleventh Fe site, Fe is bonded to two Tb and ten Fe atoms to form distorted FeTb2Fe10 cuboctahedra that share corners with eleven FeTb2Fe10 cuboctahedra, a cornercorner with one CTb2Fe4 octahedra, edges with five FeTb2Fe10 cuboctahedra, faces with nine FeTb2Fe10 cuboctahedra, and faces with two equivalent CTb2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.49 Å. In the twelfth Fe site, Fe is bonded to two Tb and ten Fe atoms to form distorted FeTb2Fe10 cuboctahedra that share corners with fifteen FeTb2Fe10 cuboctahedra, edges with three FeTb3Fe9 cuboctahedra, faces with eleven FeTb2Fe10 cuboctahedra, and faces with three CTb2Fe4 octahedra. There are one shorter (2.47 Å) and three longer (2.48 Å) Fe–Fe bond lengths. In the thirteenth Fe site, Fe is bonded to three equivalent Tb and nine Fe atoms to form distorted FeTb3Fe9 cuboctahedra that share corners with twelve FeTb2Fe10 cuboctahedra, corners with four CTb2Fe4 octahedra, edges with four FeTb2Fe10 cuboctahedra, faces with eight FeTb2Fe10 cuboctahedra, and faces with two CTb2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. Both Fe–Fe bond lengths are 2.54 Å. In the fourteenth Fe site, Fe is bonded to three equivalent Tb and nine Fe atoms to form FeTb3Fe9 cuboctahedra that share corners with thirteen FeTb2Fe10 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, edges with six FeTb2Fe10 cuboctahedra, faces with eleven FeTb2Fe10 cuboctahedra, and a faceface with one CTb2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–70°. There are one shorter (2.51 Å) and one longer (2.54 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–C bond length is 1.91 Å. In the sixteenth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. The Fe–Fe bond length is 2.55 Å. The Fe–C bond length is 1.91 Å. In the seventeenth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–C bond length is 1.91 Å. In the eighteenth Fe site, Fe is bonded to three equivalent Tb and nine Fe atoms to form FeTb3Fe9 cuboctahedra that share corners with fourteen FeTb2Fe10 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, edges with seven FeTb2Fe10 cuboctahedra, faces with ten FeTb2Fe10 cuboctahedra, and a faceface with one CTb2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are two inequivalent C sites. In the first C site, C is bonded to two Tb and four Fe atoms to form CTb2Fe4 octahedra that share corners with twelve FeTb2Fe10 cuboctahedra, a cornercorner with one CTb2Fe4 octahedra, edges with two FeTb2Fe10 cuboctahedra, and faces with seven FeTb2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. In the second C site, C is bonded to two equivalent Tb and four Fe atoms to form CTb2Fe4 octahedra that share corners with ten FeTb2Fe10 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, edges with two equivalent FeTb2Fe10 cuboctahedra, and faces with six FeTb2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.