Materials Data on Ce21Fe8Bi7C12 by Materials Project

Abstract

Ce21Fe8C12Bi7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted L-shaped geometry to two equivalent C and three Bi atoms. Both Ce–C bond lengths are 2.46 Å. There are two shorter (3.38 Å) and one longer (3.91 Å) Ce–Bi bond lengths. In the second Ce site, Ce is bonded in a 6-coordinate geometry to three equivalent C and three equivalent Bi atoms. All Ce–C bond lengths are 2.60 Å. All Ce–Bi bond lengths are 3.35 Å. In the third Ce site, Ce is bonded in an octahedral geometry to six equivalent Bi atoms. All Ce–Bi bond lengths are 3.35 Å. Fe is bonded in a trigonal planar geometry to three equivalent C atoms. All Fe–C bond lengths are 1.93 Å. C is bonded to four Ce and two equivalent Fe atoms to form distorted CCe4Fe2 octahedra that share corners with two equivalent BiCe12 cuboctahedra and edges with five equivalent CCe4Fe2 octahedra. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine Ce atoms. In the second Bi site, Bi is bonded to twelve equivalent Ce atoms to form BiCe12 cuboctahedra that share corners with twenty-four equivalent CCe4Fe2 octahedra. The corner-sharing octahedral tilt angles are 43°.