Materials Data on Y2Fe17C by Materials Project

Abstract

Y2Fe17C crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a distorted bent 120 degrees geometry to twelve Fe and two equivalent C atoms. There are a spread of Y–Fe bond distances ranging from 2.94–3.30 Å. Both Y–C bond lengths are 2.52 Å. In the second Y site, Y is bonded in a 2-coordinate geometry to twenty Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.93–3.20 Å. In the third Y site, Y is bonded in a distorted bent 120 degrees geometry to ten Fe and two equivalent C atoms. There are a spread of Y–Fe bond distances ranging from 3.00–3.41 Å. Both Y–C bond lengths are 2.49 Å. In the fourth Y site, Y is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 3.01–3.34 Å. There are fourteen inequivalent Fe sites. In the first 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 2.38–2.79 Å. In the second 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 2.39–2.74 Å. In the third Fe site, Fe is bonded to two Y and ten Fe atoms to form FeY2Fe10 cuboctahedra that share corners with eleven FeY2Fe10 cuboctahedra, a cornercorner with one CY2Fe4 octahedra, edges with five FeY2Fe10 cuboctahedra, faces with ten FeY2Fe10 cuboctahedra, and a faceface with one CY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.49 Å. In the fourth Fe site, Fe is bonded to two Y and ten Fe atoms to form FeY2Fe10 cuboctahedra that share corners with fourteen FeY2Fe10 cuboctahedra, edges with four FeY3Fe9 cuboctahedra, faces with ten FeY2Fe10 cuboctahedra, and faces with two equivalent CY2Fe4 octahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.49 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are one shorter (2.53 Å) and two longer (2.56 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.84 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two Y and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.63 Å. In the seventh Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. Both Fe–Fe bond lengths are 2.56 Å. The Fe–C bond length is 1.85 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to two Y and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.59 Å. In the ninth Fe site, Fe is bonded to two Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with ten FeY2Fe10 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with three FeY2Fe10 cuboctahedra, and faces with thirteen FeY2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.60 Å. In the tenth Fe site, Fe is bonded in a 12-coordinate geometry to two Y and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.54–2.61 Å. In the eleventh Fe site, Fe is bonded in a single-bond geometry to one Y, seven Fe, and one C atom. There are one shorter (2.51 Å) and one longer (2.52 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.92 Å. In the twelfth Fe site, Fe is bonded to three Y and nine Fe atoms to form distorted FeY3Fe9 cuboctahedra that share corners with eleven FeY2Fe10 cuboctahedra, corners with four equivalent CY2Fe4 octahedra, edges with eight FeY2Fe10 cuboctahedra, and faces with eight FeY2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 66°. Both Fe–Fe bond lengths are 2.49 Å. In the thirteenth Fe site, Fe is bonded to three Y and nine Fe atoms to form distorted FeY3Fe9 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 a faceface with one CY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 42°. In the fourteenth Fe site, Fe is bonded to three Y and nine Fe atoms to form distorted FeY3Fe9 cuboctahedra that share corners with fifteen FeY2Fe10 cuboctahedra, edges with four FeY2Fe10 cuboctahedra, faces with ten FeY2Fe10 cuboctahedra, and faces with two equivalent CY2Fe4 octahedra. C is bonded to two Y and four Fe atoms to form CY2Fe4 octahedra that share corners with ten FeY2Fe10 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, and faces with eight FeY3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 62–63°.