Materials Data on Y4Fe34C3 by Materials Project

Abstract

Y4Fe34C3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a distorted bent 120 degrees geometry to nine Fe and two C atoms. There are a spread of Y–Fe bond distances ranging from 3.05–3.37 Å. Both Y–C bond lengths are 2.51 Å. In the second Y site, Y is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Y–Fe bond distances ranging from 3.03–3.32 Å. The Y–C bond length is 2.53 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 2.41–2.73 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 2.43–2.74 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 2.43–2.74 Å. The Fe–C bond length is 1.86 Å. In the fourth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with fifteen FeY2Fe10 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with three FeY2Fe10 cuboctahedra, an edgeedge with one CY2Fe4 octahedra, and faces with fourteen FeY2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are a spread of Fe–Fe bond distances ranging from 2.42–2.75 Å. In the fifth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with nine FeY2Fe10 cuboctahedra, corners with four CY2Fe4 octahedra, edges with three FeY2Fe10 cuboctahedra, edges with two CY2Fe4 octahedra, and faces with ten FeY2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.74 Å. In the sixth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with fifteen FeY2Fe10 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with four FeY2Fe10 cuboctahedra, an edgeedge with one CY2Fe4 octahedra, and faces with fourteen FeY2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.75 Å. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.67 Å. In the eighth Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.67 Å. In the ninth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form FeY2Fe10 cuboctahedra that share corners with ten FeY2Fe10 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with four FeY2Fe10 cuboctahedra, faces with eight FeY2Fe10 cuboctahedra, and faces with two equivalent CY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.46 Å) and two longer (2.47 Å) Fe–Fe bond lengths. In the tenth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form FeY2Fe10 cuboctahedra that share corners with ten FeY2Fe10 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with eight FeY2Fe10 cuboctahedra, and faces with twelve FeY2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.46 Å) and two longer (2.48 Å) Fe–Fe bond lengths. In the eleventh Fe site, Fe is bonded to two Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with thirteen FeY2Fe10 cuboctahedra, a cornercorner with one CY2Fe4 octahedra, edges with five FeY2Fe10 cuboctahedra, faces with eleven FeY2Fe10 cuboctahedra, and faces with two equivalent CY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.47 Å) and one longer (2.48 Å) Fe–Fe bond lengths. In the twelfth Fe site, Fe is bonded to two Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with sixteen FeY2Fe10 cuboctahedra, edges with four FeY2Fe10 cuboctahedra, faces with twelve FeY2Fe10 cuboctahedra, and faces with three CY2Fe4 octahedra. There are one shorter (2.46 Å) and three longer (2.47 Å) Fe–Fe bond lengths. In the thirteenth Fe site, Fe is bonded to three equivalent Y and nine Fe atoms to form FeY3Fe9 cuboctahedra that share corners with thirteen FeY2Fe10 cuboctahedra, corners with four CY2Fe4 octahedra, edges with four FeY2Fe10 cuboctahedra, faces with eight FeY2Fe10 cuboctahedra, and faces with two CY2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are one shorter (2.54 Å) and one longer (2.55 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded to three equivalent Y and nine Fe atoms to form FeY3Fe9 cuboctahedra that share corners with fifteen FeY2Fe10 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with seven FeY2Fe10 cuboctahedra, faces with fourteen FeY2Fe10 cuboctahedra, and a faceface with one CY2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are one shorter (2.52 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 2.56 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 Y and nine Fe atoms to form FeY3Fe9 cuboctahedra that share corners with sixteen FeY2Fe10 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with seven FeY2Fe10 cuboctahedra, faces with thirteen FeY2Fe10 cuboctahedra, and a faceface with one CY2Fe4 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 Y and four Fe atoms to form CY2Fe4 octahedra that share corners with fourteen FeY2Fe10 cuboctahedra, a cornercorner with one CY2Fe4 octahedra, edges with three FeY2Fe10 cuboctahedra, and faces with seven FeY2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. In the second C site, C is bonded to two equivalent Y and four Fe atoms to form CY2Fe4 octahedra that share corners with ten FeY2Fe10 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with two equivalent FeY2Fe10 cuboctahedra, and faces with six FeY2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.