Materials Data on Er4Fe34C3 by Materials Project

Abstract

Er4Fe34C3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a distorted bent 120 degrees geometry to nine Fe and two C atoms. There are a spread of Er–Fe bond distances ranging from 3.03–3.36 Å. There are one shorter (2.49 Å) and one longer (2.50 Å) Er–C bond lengths. In the second Er site, Er is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Er–Fe bond distances ranging from 3.00–3.31 Å. The Er–C bond length is 2.52 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.78 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.61–2.77 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 2.46–2.56 Å. The Fe–C bond length is 1.92 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 2.47–2.57 Å. The Fe–C bond length is 1.92 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 2.47–2.57 Å. The Fe–C bond length is 1.92 Å. In the sixth Fe site, Fe is bonded to three equivalent Er and nine Fe atoms to form FeEr3Fe9 cuboctahedra that share corners with thirteen FeEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with seven FeEr2Fe10 cuboctahedra, faces with ten FeEr2Fe10 cuboctahedra, and a faceface with one CEr2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.63 Å. In the seventh Fe site, Fe is bonded to three equivalent Er and nine Fe atoms to form FeEr3Fe9 cuboctahedra that share corners with ten FeEr2Fe10 cuboctahedra, corners with four CEr2Fe4 octahedra, edges with four FeEr2Fe10 cuboctahedra, faces with five FeEr2Fe10 cuboctahedra, and faces with two CEr2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.60 Å. In the eighth Fe site, Fe is bonded to three equivalent Er and nine Fe atoms to form FeEr3Fe9 cuboctahedra that share corners with thirteen FeEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with six FeEr2Fe10 cuboctahedra, faces with ten FeEr2Fe10 cuboctahedra, and a faceface with one CEr2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.61 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 2.43–2.48 Å. The Fe–C bond length is 1.86 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 2.41–2.48 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 a spread of Fe–Fe bond distances ranging from 2.43–2.46 Å. The Fe–C bond length is 1.86 Å. In the twelfth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.51 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er and ten Fe atoms. Both Fe–Fe bond lengths are 2.44 Å. In the fourteenth Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form distorted FeEr2Fe10 cuboctahedra that share corners with nine FeEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with three FeEr2Fe10 cuboctahedra, an edgeedge with one CEr2Fe4 octahedra, and faces with twelve FeEr2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are one shorter (2.43 Å) and one longer (2.44 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form FeEr2Fe10 cuboctahedra that share corners with eight FeEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with two equivalent FeEr3Fe9 cuboctahedra, faces with six FeEr2Fe10 cuboctahedra, and faces with two equivalent CEr2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. In the sixteenth Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form FeEr2Fe10 cuboctahedra that share corners with eight FeEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with six FeEr3Fe9 cuboctahedra, and faces with ten FeEr2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. In the seventeenth Fe site, Fe is bonded to two Er and ten Fe atoms to form distorted FeEr2Fe10 cuboctahedra that share corners with ten FeEr2Fe10 cuboctahedra, a cornercorner with one CEr2Fe4 octahedra, edges with four FeEr3Fe9 cuboctahedra, faces with eight FeEr2Fe10 cuboctahedra, and faces with two equivalent CEr2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. In the eighteenth Fe site, Fe is bonded to two Er and ten Fe atoms to form distorted FeEr2Fe10 cuboctahedra that share corners with thirteen FeEr2Fe10 cuboctahedra, edges with three FeEr3Fe9 cuboctahedra, faces with nine FeEr2Fe10 cuboctahedra, and faces with three CEr2Fe4 octahedra. There are two inequivalent C sites. In the first C site, C is bonded to two Er and four Fe atoms to form CEr2Fe4 octahedra that share corners with ten FeEr2Fe10 cuboctahedra, a cornercorner with one CEr2Fe4 octahedra, an edgeedge with one FeEr2Fe10 cuboctahedra, and faces with seven FeEr2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°. In the second C site, C is bonded to two equivalent Er and four Fe atoms to form CEr2Fe4 octahedra that share corners with six FeEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, and faces with six FeEr2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°.