Materials Data on Tm4Fe34C3 by Materials Project

Abstract

Tm4Fe34C3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a distorted bent 120 degrees geometry to nine Fe and two C atoms. There are a spread of Tm–Fe bond distances ranging from 3.01–3.35 Å. There are one shorter (2.48 Å) and one longer (2.49 Å) Tm–C bond lengths. In the second Tm site, Tm is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Tm–Fe bond distances ranging from 2.98–3.30 Å. The Tm–C bond length is 2.50 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.64 Å. The Fe–C bond length is 1.91 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 2.46–2.62 Å. The Fe–C bond length is 1.91 Å. In the third Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.63 Å. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded to three equivalent Tm and nine Fe atoms to form FeTm3Fe9 cuboctahedra that share corners with thirteen FeTm3Fe9 cuboctahedra, corners with two equivalent CTm2Fe4 octahedra, edges with seven FeTm3Fe9 cuboctahedra, faces with ten FeTm3Fe9 cuboctahedra, and a faceface with one CTm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.65 Å. In the fifth Fe site, Fe is bonded to three equivalent Tm and nine Fe atoms to form FeTm3Fe9 cuboctahedra that share corners with ten FeTm3Fe9 cuboctahedra, corners with four CTm2Fe4 octahedra, edges with four FeTm3Fe9 cuboctahedra, faces with five FeTm3Fe9 cuboctahedra, and faces with two CTm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.67 Å. In the sixth Fe site, Fe is bonded to three equivalent Tm and nine Fe atoms to form FeTm3Fe9 cuboctahedra that share corners with thirteen FeTm3Fe9 cuboctahedra, corners with two equivalent CTm2Fe4 octahedra, edges with six FeTm3Fe9 cuboctahedra, faces with ten FeTm3Fe9 cuboctahedra, and a faceface with one CTm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.66 Å. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to one Tm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.78 Å. In the eighth Fe site, Fe is bonded in a 2-coordinate geometry to one Tm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.59–2.76 Å. In the ninth Fe site, Fe is bonded to two equivalent Tm and ten Fe atoms to form FeTm2Fe10 cuboctahedra that share corners with eight FeTm3Fe9 cuboctahedra, corners with two equivalent CTm2Fe4 octahedra, edges with two equivalent FeTm3Fe9 cuboctahedra, faces with six FeTm3Fe9 cuboctahedra, and faces with two equivalent CTm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.43 Å) and two longer (2.44 Å) Fe–Fe bond lengths. In the tenth Fe site, Fe is bonded to two equivalent Tm and ten Fe atoms to form FeTm2Fe10 cuboctahedra that share corners with eight FeTm3Fe9 cuboctahedra, corners with two equivalent CTm2Fe4 octahedra, edges with six FeTm3Fe9 cuboctahedra, and faces with ten FeTm3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.42 Å) and two longer (2.43 Å) Fe–Fe bond lengths. In the eleventh Fe site, Fe is bonded to two Tm and ten Fe atoms to form distorted FeTm2Fe10 cuboctahedra that share corners with ten FeTm3Fe9 cuboctahedra, a cornercorner with one CTm2Fe4 octahedra, edges with four FeTm3Fe9 cuboctahedra, faces with eight FeTm3Fe9 cuboctahedra, and faces with two equivalent CTm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.41–2.44 Å. In the twelfth Fe site, Fe is bonded to two Tm and ten Fe atoms to form distorted FeTm2Fe10 cuboctahedra that share corners with thirteen FeTm3Fe9 cuboctahedra, edges with three FeTm3Fe9 cuboctahedra, faces with nine FeTm3Fe9 cuboctahedra, and faces with three CTm2Fe4 octahedra. There are one shorter (2.40 Å) and three longer (2.43 Å) Fe–Fe bond lengths. In the thirteenth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. The Fe–Fe bond length is 2.47 Å. The Fe–C bond length is 1.85 Å. In the fourteenth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are one shorter (2.46 Å) and one longer (2.47 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.85 Å. In the fifteenth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. The Fe–Fe bond length is 2.46 Å. The Fe–C bond length is 1.85 Å. In the sixteenth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tm and ten Fe atoms. The Fe–Fe bond length is 2.52 Å. In the seventeenth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tm and ten Fe atoms. In the eighteenth Fe site, Fe is bonded to two equivalent Tm and ten Fe atoms to form distorted FeTm2Fe10 cuboctahedra that share corners with nine FeTm3Fe9 cuboctahedra, corners with two equivalent CTm2Fe4 octahedra, edges with three FeTm3Fe9 cuboctahedra, an edgeedge with one CTm2Fe4 octahedra, and faces with twelve FeTm3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are two inequivalent C sites. In the first C site, C is bonded to two Tm and four Fe atoms to form CTm2Fe4 octahedra that share corners with ten FeTm3Fe9 cuboctahedra, a cornercorner with one CTm2Fe4 octahedra, an edgeedge with one FeTm2Fe10 cuboctahedra, and faces with seven FeTm3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 62°. In the second C site, C is bonded to two equivalent Tm and four Fe atoms to form CTm2Fe4 octahedra that share corners with six FeTm3Fe9 cuboctahedra, corners with two equivalent CTm2Fe4 octahedra, and faces with six FeTm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°.