Materials Data on La21Mn8Bi7C12 by Materials Project

Abstract

La21Mn8C12Bi7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a distorted L-shaped geometry to two equivalent C and three Bi atoms. Both La–C bond lengths are 2.56 Å. There are two shorter (3.46 Å) and one longer (4.02 Å) La–Bi bond lengths. In the second La site, La is bonded to three equivalent C and three equivalent Bi atoms to form distorted LaBi3C3 octahedra that share corners with six equivalent LaBi3C3 octahedra, edges with three equivalent LaBi3C3 octahedra, and a faceface with one LaBi6 octahedra. The corner-sharing octahedra tilt angles range from 21–41°. All La–C bond lengths are 2.70 Å. All La–Bi bond lengths are 3.42 Å. In the third La site, La is bonded to six equivalent Bi atoms to form face-sharing LaBi6 octahedra. All La–Bi bond lengths are 3.46 Å. Mn is bonded in a trigonal planar geometry to three equivalent C atoms. All Mn–C bond lengths are 1.93 Å. C is bonded to four La and two equivalent Mn atoms to form distorted CLa4Mn2 octahedra that share corners with two equivalent BiLa12 cuboctahedra and edges with five equivalent CLa4Mn2 octahedra. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine La atoms. In the second Bi site, Bi is bonded to twelve equivalent La atoms to form BiLa12 cuboctahedra that share corners with twenty-four equivalent CLa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 44°.