Materials Data on Sm10Sb3Se7 by Materials Project

Abstract

Sm10Sb3Se7 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sm+2.30+ sites. In the first Sm+2.30+ site, Sm+2.30+ is bonded to one Sb3- and five Se2- atoms to form a mixture of corner and edge-sharing SmSbSe5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The Sm–Sb bond length is 3.09 Å. There are a spread of Sm–Se bond distances ranging from 2.95–3.02 Å. In the second Sm+2.30+ site, Sm+2.30+ is bonded to two Sb3- and four Se2- atoms to form SmSb2Se4 octahedra that share corners with six SmSb2Se4 octahedra and edges with twelve SmSbSe5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (3.03 Å) and one longer (3.04 Å) Sm–Sb bond lengths. There are a spread of Sm–Se bond distances ranging from 3.01–3.03 Å. In the third Sm+2.30+ site, Sm+2.30+ is bonded to two equivalent Sb3- and four Se2- atoms to form a mixture of corner and edge-sharing SmSb2Se4 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are one shorter (3.07 Å) and one longer (3.08 Å) Sm–Sb bond lengths. There are a spread of Sm–Se bond distances ranging from 2.96–3.03 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to six Sm+2.30+ atoms to form SbSm6 octahedra that share corners with two equivalent SeSm6 octahedra, corners with four equivalent SbSm6 octahedra, and edges with twelve SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Sb3- site, Sb3- is bonded to six Sm+2.30+ atoms to form SbSm6 octahedra that share corners with two equivalent SbSm6 octahedra, corners with four SeSm6 octahedra, edges with two equivalent SbSm6 octahedra, and edges with ten SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Sm+2.30+ atoms to form SeSm6 octahedra that share corners with two equivalent SbSm6 octahedra, corners with four equivalent SeSm6 octahedra, edges with four SbSm6 octahedra, and edges with eight SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the second Se2- site, Se2- is bonded to six Sm+2.30+ atoms to form SeSm6 octahedra that share corners with six SeSm6 octahedra, edges with five SbSm6 octahedra, and edges with seven SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the third Se2- site, Se2- is bonded to six Sm+2.30+ atoms to form SeSm6 octahedra that share corners with two equivalent SbSm6 octahedra, corners with four equivalent SeSm6 octahedra, edges with four SbSm6 octahedra, and edges with eight SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth Se2- site, Se2- is bonded to six Sm+2.30+ atoms to form SeSm6 octahedra that share corners with two equivalent SbSm6 octahedra, corners with four SeSm6 octahedra, edges with five SbSm6 octahedra, and edges with seven SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°.