Materials Data on Y2Fe17C2 by Materials Project

Abstract

Y2Fe17C2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y is bonded in a distorted bent 120 degrees geometry to nine Fe and two equivalent C atoms. There are a spread of Y–Fe bond distances ranging from 3.06–3.35 Å. Both Y–C bond lengths are 2.51 Å. There are seven 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 2.39–2.75 Å. In the second Fe site, Fe is bonded to three equivalent Y and nine Fe atoms to form FeY3Fe9 cuboctahedra that share corners with eleven FeY3Fe9 cuboctahedra, corners with four equivalent CY2Fe4 octahedra, edges with four FeY3Fe9 cuboctahedra, faces with eight FeY3Fe9 cuboctahedra, and faces with two equivalent CY2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.63 Å. In the third Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are two shorter (2.48 Å) and one longer (2.56 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.92 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 eight FeY3Fe9 cuboctahedra, corners with four equivalent CY2Fe4 octahedra, edges with three FeY2Fe10 cuboctahedra, edges with two equivalent CY2Fe4 octahedra, and faces with nine FeY3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are two shorter (2.44 Å) and two longer (2.48 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. Both Fe–Fe bond lengths are 2.43 Å. The Fe–C bond length is 1.86 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 fourteen FeY3Fe9 cuboctahedra, edges with two equivalent FeY3Fe9 cuboctahedra, faces with ten FeY3Fe9 cuboctahedra, and faces with four equivalent CY2Fe4 octahedra. In the seventh Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form FeY2Fe10 cuboctahedra that share corners with eight FeY3Fe9 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with four FeY2Fe10 cuboctahedra, faces with eight FeY3Fe9 cuboctahedra, and faces with two equivalent CY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. C is bonded to two equivalent Y and four Fe atoms to form CY2Fe4 octahedra that share corners with ten FeY3Fe9 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 62°.