Materials Data on Sr3Sb4S9 by Materials Project

Abstract

Sr3Sb4S9 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.07–3.24 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.07–3.27 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.06–3.46 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.46–3.18 Å. In the second Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.30 Å. In the third Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.46–3.08 Å. In the fourth Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.47–3.08 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Sb3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Sr2+ and one Sb3+ atom. In the third S2- site, S2- is bonded to four Sr2+ and one Sb3+ atom to form distorted SSr4Sb trigonal bipyramids that share corners with two equivalent SSr4Sb square pyramids, edges with three SSrSb4 square pyramids, and edges with two equivalent SSr4Sb trigonal bipyramids. In the fourth S2- site, S2- is bonded to one Sr2+ and four Sb3+ atoms to form distorted SSrSb4 square pyramids that share corners with two equivalent SSrSb4 square pyramids, edges with five SSrSb4 square pyramids, and edges with two equivalent SSr4Sb trigonal bipyramids. In the fifth S2- site, S2- is bonded to one Sr2+ and four Sb3+ atoms to form a mixture of edge and corner-sharing SSrSb4 square pyramids. In the sixth S2- site, S2- is bonded to four Sr2+ and one Sb3+ atom to form distorted SSr4Sb square pyramids that share corners with two equivalent SSr4Sb trigonal bipyramids, edges with six SSrSb4 square pyramids, and an edgeedge with one SSr4Sb trigonal bipyramid. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Sr2+ and one Sb3+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one Sr2+ and three Sb3+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to two Sr2+ and four Sb3+ atoms.