Materials Data on Sr4SeS3 by Materials Project

Abstract

Sr4SeS3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to one Se2- and five S2- atoms to form a mixture of edge and corner-sharing SrSeS5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The Sr–Se bond length is 3.11 Å. There are a spread of Sr–S bond distances ranging from 3.03–3.07 Å. In the second Sr2+ site, Sr2+ is bonded to two equivalent Se2- and four S2- atoms to form a mixture of edge and corner-sharing SrSe2S4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both Sr–Se bond lengths are 3.11 Å. There are a spread of Sr–S bond distances ranging from 3.03–3.07 Å. Se2- is bonded to six Sr2+ atoms to form SeSr6 octahedra that share corners with six equivalent SSr6 octahedra, edges with two equivalent SeSr6 octahedra, and edges with ten SSr6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six Sr2+ atoms to form SSr6 octahedra that share corners with three equivalent SeSr6 octahedra, corners with three equivalent SSr6 octahedra, edges with three equivalent SeSr6 octahedra, and edges with nine SSr6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second S2- site, S2- is bonded to six Sr2+ atoms to form SSr6 octahedra that share corners with six equivalent SSr6 octahedra, edges with four equivalent SeSr6 octahedra, and edges with eight SSr6 octahedra. The corner-sharing octahedral tilt angles are 2°.