Materials Data on Ba3SmInS6 by Materials Project

Abstract

Ba3SmInS6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.37 Å. Sm3+ is bonded to six equivalent S2- atoms to form distorted SmS6 pentagonal pyramids that share faces with two equivalent InS6 octahedra. All Sm–S bond lengths are 2.83 Å. In3+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share faces with two equivalent SmS6 pentagonal pyramids. All In–S bond lengths are 2.67 Å. S2- is bonded to four equivalent Ba2+, one Sm3+, and one In3+ atom to form a mixture of distorted face, edge, and corner-sharing SBa4SmIn octahedra. The corner-sharing octahedra tilt angles range from 0–67°.