Materials Data on Ce33Fe13(B9C17)2 by Materials Project

Abstract

Ce33Fe13(B9C17)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded to five C atoms to form distorted CeC5 trigonal bipyramids that share corners with seven equivalent CeC5 trigonal bipyramids, an edgeedge with one CeC6 octahedra, and edges with four equivalent CeC5 trigonal bipyramids. There are a spread of Ce–C bond distances ranging from 2.55–2.74 Å. In the second Ce site, Ce is bonded in a 4-coordinate geometry to four C atoms. All Ce–C bond lengths are 2.51 Å. In the third Ce site, Ce is bonded to six C atoms to form edge-sharing CeC6 octahedra. There are two shorter (2.47 Å) and four longer (2.57 Å) Ce–C bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 1-coordinate geometry to one Fe, two equivalent B, and one C atom. The Fe–Fe bond length is 2.55 Å. Both Fe–B bond lengths are 2.20 Å. The Fe–C bond length is 1.94 Å. In the second Fe site, Fe is bonded to twelve equivalent Fe atoms to form FeFe12 cuboctahedra that share corners with twelve equivalent CCe4FeB octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to four equivalent Fe and one C atom. The B–C bond length is 1.54 Å. In the second B site, B is bonded in a linear geometry to two C atoms. There is one shorter (1.47 Å) and one longer (1.49 Å) B–C bond length. There are five inequivalent C sites. In the first C site, C is bonded to four equivalent Ce, one Fe, and one B atom to form distorted CCe4FeB octahedra that share a cornercorner with one FeFe12 cuboctahedra, corners with nine CCe4FeB octahedra, and edges with four CCe5B octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the second C site, C is bonded to five Ce and one B atom to form distorted CCe5B octahedra that share corners with twelve CCe4FeB octahedra and edges with four CCe5B octahedra. The corner-sharing octahedra tilt angles range from 0–72°. In the third C site, C is bonded to five Ce and one B atom to form distorted CCe5B octahedra that share corners with twelve CCe4FeB octahedra and edges with four CCe5B octahedra. The corner-sharing octahedra tilt angles range from 0–72°. There are one shorter (2.57 Å) and two longer (2.74 Å) C–Ce bond lengths. The C–B bond length is 1.49 Å. In the fourth C site, C is bonded to six equivalent Ce atoms to form CCe6 octahedra that share corners with twelve CCe5B octahedra and edges with six equivalent CCe4FeB octahedra. The corner-sharing octahedra tilt angles range from 12–72°. In the fifth C site, C is bonded to five Ce and one B atom to form distorted CCe5B octahedra that share corners with five CCe5B octahedra and edges with eight CCe4FeB octahedra. The corner-sharing octahedra tilt angles range from 0–12°.