Materials Data on Gd4Fe34C3 by Materials Project

Abstract

Gd4Fe34C3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a distorted bent 120 degrees geometry to nine Fe and two C atoms. There are a spread of Gd–Fe bond distances ranging from 3.03–3.39 Å. Both Gd–C bond lengths are 2.52 Å. In the second Gd site, Gd is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Gd–Fe bond distances ranging from 3.03–3.34 Å. The Gd–C bond length is 2.54 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Gd and nine Fe atoms to form distorted FeGd3Fe9 cuboctahedra that share corners with ten FeGd2Fe10 cuboctahedra, corners with four CGd2Fe4 octahedra, edges with four FeGd2Fe10 cuboctahedra, faces with five FeGd2Fe10 cuboctahedra, and faces with two CGd2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 62–69°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.65 Å. In the second Fe site, Fe is bonded to three equivalent Gd and nine Fe atoms to form FeGd3Fe9 cuboctahedra that share corners with thirteen FeGd2Fe10 cuboctahedra, corners with two equivalent CGd2Fe4 octahedra, edges with six FeGd2Fe10 cuboctahedra, faces with ten FeGd2Fe10 cuboctahedra, and a faceface with one CGd2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–70°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.66 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 2.46–2.64 Å. The Fe–C bond length is 1.90 Å. In the fourth 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 2.47–2.65 Å. The Fe–C bond length is 1.90 Å. In the fifth 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 1.90 Å. In the sixth Fe site, Fe is bonded to three equivalent Gd and nine Fe atoms to form FeGd3Fe9 cuboctahedra that share corners with thirteen FeGd2Fe10 cuboctahedra, corners with two equivalent CGd2Fe4 octahedra, edges with seven FeGd2Fe10 cuboctahedra, faces with ten FeGd2Fe10 cuboctahedra, and a faceface with one CGd2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.68 Å. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to one Gd and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.74 Å. In the eighth Fe site, Fe is bonded in a 2-coordinate geometry to one Gd and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.74 Å. In the ninth 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 2.41–2.46 Å. The Fe–C bond length is 1.85 Å. In the tenth 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 2.43–2.46 Å. The Fe–C bond length is 1.85 Å. In the eleventh Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are two shorter (2.43 Å) and one longer (2.46 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.85 Å. In the twelfth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Gd and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.47 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Gd and ten Fe atoms. Both Fe–Fe bond lengths are 2.42 Å. In the fourteenth Fe site, Fe is bonded to two equivalent Gd and ten Fe atoms to form distorted FeGd2Fe10 cuboctahedra that share corners with nine FeGd2Fe10 cuboctahedra, corners with two equivalent CGd2Fe4 octahedra, edges with three FeGd2Fe10 cuboctahedra, an edgeedge with one CGd2Fe4 octahedra, and faces with twelve FeGd2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are one shorter (2.42 Å) and one longer (2.43 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded to two equivalent Gd and ten Fe atoms to form FeGd2Fe10 cuboctahedra that share corners with eight FeGd2Fe10 cuboctahedra, corners with two equivalent CGd2Fe4 octahedra, edges with two equivalent FeGd3Fe9 cuboctahedra, faces with six FeGd2Fe10 cuboctahedra, and faces with two equivalent CGd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. In the sixteenth Fe site, Fe is bonded to two equivalent Gd and ten Fe atoms to form FeGd2Fe10 cuboctahedra that share corners with eight FeGd2Fe10 cuboctahedra, corners with two equivalent CGd2Fe4 octahedra, edges with six FeGd3Fe9 cuboctahedra, and faces with ten FeGd2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. In the seventeenth Fe site, Fe is bonded to two Gd and ten Fe atoms to form distorted FeGd2Fe10 cuboctahedra that share corners with ten FeGd2Fe10 cuboctahedra, a cornercorner with one CGd2Fe4 octahedra, edges with four FeGd3Fe9 cuboctahedra, faces with eight FeGd2Fe10 cuboctahedra, and faces with two equivalent CGd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. In the eighteenth Fe site, Fe is bonded to two Gd and ten Fe atoms to form distorted FeGd2Fe10 cuboctahedra that share corners with thirteen FeGd2Fe10 cuboctahedra, edges with three FeGd3Fe9 cuboctahedra, faces with nine FeGd2Fe10 cuboctahedra, and faces with three CGd2Fe4 octahedra. There are two inequivalent C sites. In the first C site, C is bonded to two Gd and four Fe atoms to form CGd2Fe4 octahedra that share corners with ten FeGd2Fe10 cuboctahedra, a cornercorner with one CGd2Fe4 octahedra, an edgeedge with one FeGd2Fe10 cuboctahedra, and faces with seven FeGd2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. In the second C site, C is bonded to two equivalent Gd and four Fe atoms to form CGd2Fe4 octahedra that share corners with six FeGd2Fe10 cuboctahedra, corners with two equivalent CGd2Fe4 octahedra, and faces with six FeGd2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.