Materials Data on ErTiFe11C by Materials Project

Abstract

ErTiFe11C crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Er is bonded in a distorted linear geometry to one Ti, ten Fe, and two equivalent C atoms. The Er–Ti bond length is 3.16 Å. There are a spread of Er–Fe bond distances ranging from 3.06–3.29 Å. Both Er–C bond lengths are 2.42 Å. Ti is bonded in a 1-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.37–2.94 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are four shorter (2.46 Å) and two longer (2.64 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.89 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Ti, six Fe, and one C atom. There are four shorter (2.48 Å) and two longer (2.66 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.90 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one Ti, six Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.69 Å. The Fe–C bond length is 1.88 Å. In the fourth Fe site, Fe is bonded to two equivalent Er, one Ti, and nine Fe atoms to form distorted FeEr2TiFe9 cuboctahedra that share corners with ten equivalent FeEr2TiFe9 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with four equivalent FeEr2TiFe9 cuboctahedra, faces with six equivalent FeEr2TiFe9 cuboctahedra, and faces with two equivalent CEr2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Fe–Fe bond distances ranging from 2.42–2.63 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and eight Fe atoms. All Fe–Fe bond lengths are 2.97 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Er, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.43 Å. C is bonded to two equivalent Er and four Fe atoms to form CEr2Fe4 octahedra that share corners with eight equivalent FeEr2TiFe9 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, and faces with eight equivalent FeEr2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.