Materials Data on La21Mn8Sb7C12 by Materials Project

Abstract

La21Mn8C12Sb7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent La+2.52+ sites. In the first La+2.52+ site, La+2.52+ is bonded in a distorted L-shaped geometry to two equivalent C4- and three Sb3- atoms. Both La–C bond lengths are 2.55 Å. There are two shorter (3.44 Å) and one longer (3.96 Å) La–Sb bond lengths. In the second La+2.52+ site, La+2.52+ is bonded to three equivalent C4- and three equivalent Sb3- atoms to form LaSb3C3 octahedra that share corners with six equivalent LaSb3C3 octahedra, edges with three equivalent LaSb3C3 octahedra, and a faceface with one LaSb6 octahedra. The corner-sharing octahedra tilt angles range from 20–42°. All La–C bond lengths are 2.72 Å. All La–Sb bond lengths are 3.37 Å. In the third La+2.52+ site, La+2.52+ is bonded to six equivalent Sb3- atoms to form face-sharing LaSb6 octahedra. All La–Sb bond lengths are 3.44 Å. Mn2+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Mn–C bond lengths are 1.94 Å. C4- is bonded to four La+2.52+ and two equivalent Mn2+ atoms to form distorted CLa4Mn2 octahedra that share corners with two equivalent SbLa12 cuboctahedra and edges with five equivalent CLa4Mn2 octahedra. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to nine La+2.52+ atoms. In the second Sb3- site, Sb3- is bonded to twelve equivalent La+2.52+ atoms to form SbLa12 cuboctahedra that share corners with twenty-four equivalent CLa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 43°.