Materials Data on Yb3Sm3S8 by Materials Project

Abstract

Yb3Sm3S8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Yb+2.33+ sites. In the first Yb+2.33+ site, Yb+2.33+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.81–3.08 Å. In the second Yb+2.33+ site, Yb+2.33+ is bonded to eight S2- atoms to form distorted YbS8 hexagonal bipyramids that share corners with four equivalent SmS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, and faces with four equivalent SmS8 hexagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.82–3.04 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to eight S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with four equivalent SmS8 hexagonal bipyramids, edges with four equivalent YbS8 hexagonal bipyramids, and faces with four equivalent SmS8 hexagonal bipyramids. There are four shorter (2.82 Å) and four longer (3.00 Å) Sm–S bond lengths. In the second Sm3+ site, Sm3+ is bonded to eight S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with two equivalent YbS8 hexagonal bipyramids, corners with two equivalent SmS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, faces with two equivalent YbS8 hexagonal bipyramids, and faces with two equivalent SmS8 hexagonal bipyramids. There are a spread of Sm–S bond distances ranging from 2.83–3.00 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Yb+2.33+ and three Sm3+ atoms. In the second S2- site, S2- is bonded to three Yb+2.33+ and three Sm3+ atoms to form a mixture of distorted face and corner-sharing SYb3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 19–48°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three Yb+2.33+ and three Sm3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Yb+2.33+ and three Sm3+ atoms.