Materials Data on LuTiFe11C by Materials Project

Abstract

LuTiFe11C crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Lu is bonded in a distorted linear geometry to one Ti, ten Fe, and two equivalent C atoms. The Lu–Ti bond length is 3.17 Å. There are a spread of Lu–Fe bond distances ranging from 3.05–3.29 Å. Both Lu–C bond lengths are 2.40 Å. Ti is bonded in a 1-coordinate geometry to one Lu and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.37–2.92 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 (2.45 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 (2.47 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 2.43–2.67 Å. The Fe–C bond length is 1.88 Å. In the fourth Fe site, Fe is bonded to two equivalent Lu, one Ti, and nine Fe atoms to form distorted FeLu2TiFe9 cuboctahedra that share corners with ten equivalent FeLu2TiFe9 cuboctahedra, corners with two equivalent CLu2Fe4 octahedra, edges with four equivalent FeLu2TiFe9 cuboctahedra, faces with six equivalent FeLu2TiFe9 cuboctahedra, and faces with two equivalent CLu2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Fe–Fe bond distances ranging from 2.40–2.62 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 2.96 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Lu, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.43 Å. C is bonded to two equivalent Lu and four Fe atoms to form CLu2Fe4 octahedra that share corners with eight equivalent FeLu2TiFe9 cuboctahedra, corners with two equivalent CLu2Fe4 octahedra, and faces with eight equivalent FeLu2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.