Materials Data on La5Sb3Br by Materials Project

Abstract

La5Sb3Br crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La2+ sites. In the first La2+ site, La2+ is bonded to five equivalent Sb3- and two equivalent Br1- atoms to form distorted LaSb5Br2 pentagonal bipyramids that share corners with eight equivalent LaSb6 octahedra, corners with eight equivalent LaSb5Br2 pentagonal bipyramids, edges with two equivalent LaSb5Br2 pentagonal bipyramids, faces with four equivalent LaSb6 octahedra, and faces with six equivalent LaSb5Br2 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–56°. There are three shorter (3.31 Å) and two longer (3.56 Å) La–Sb bond lengths. Both La–Br bond lengths are 3.15 Å. In the second La2+ site, La2+ is bonded to six equivalent Sb3- atoms to form distorted LaSb6 octahedra that share corners with six equivalent LaSb6 octahedra, corners with twelve equivalent LaSb5Br2 pentagonal bipyramids, edges with three equivalent LaSb6 octahedra, faces with two equivalent LaSb6 octahedra, and faces with six equivalent LaSb5Br2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. All La–Sb bond lengths are 3.46 Å. Sb3- is bonded in a 9-coordinate geometry to nine La2+ atoms. Br1- is bonded to six equivalent La2+ atoms to form face-sharing BrLa6 octahedra.