Materials Data on SrSbSe3 by Materials Project

Abstract

SrSbSe3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se+1.67- atoms. There are a spread of Sr–Se bond distances ranging from 3.15–3.41 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se+1.67- atoms. There are a spread of Sr–Se bond distances ranging from 3.11–3.55 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se+1.67- atoms. There are a spread of Sr–Se bond distances ranging from 3.09–3.65 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to nine Se+1.67- atoms. There are a spread of Sr–Se bond distances ranging from 3.14–3.83 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Se+1.67- atoms to form a mixture of distorted edge and corner-sharing SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Sb–Se bond distances ranging from 2.65–3.39 Å. In the second Sb3+ site, Sb3+ is bonded to six Se+1.67- atoms to form a mixture of distorted edge and corner-sharing SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Sb–Se bond distances ranging from 2.61–3.43 Å. In the third Sb3+ site, Sb3+ is bonded to six Se+1.67- atoms to form a mixture of edge and corner-sharing SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Sb–Se bond distances ranging from 2.68–3.14 Å. In the fourth Sb3+ site, Sb3+ is bonded to six Se+1.67- atoms to form a mixture of distorted edge and corner-sharing SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Sb–Se bond distances ranging from 2.61–3.35 Å. There are twelve inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded to one Sr2+ and five Sb3+ atoms to form distorted SeSrSb5 octahedra that share corners with two equivalent SeSrSb5 octahedra, a cornercorner with one SeSr4Sb trigonal bipyramid, edges with five SeSrSb5 octahedra, edges with two equivalent SeSr4Sb square pyramids, and edges with two equivalent SeSr4Sb trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. In the second Se+1.67- site, Se+1.67- is bonded in a 4-coordinate geometry to four Sr2+ and one Se+1.67- atom. The Se–Se bond length is 2.50 Å. In the third Se+1.67- site, Se+1.67- is bonded to one Sr2+ and five Sb3+ atoms to form distorted SeSrSb5 octahedra that share corners with two equivalent SeSrSb5 octahedra, a cornercorner with one SeSr4Sb trigonal bipyramid, edges with seven SeSrSb5 octahedra, and edges with four SeSr4Sb trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–10°. In the fourth Se+1.67- site, Se+1.67- is bonded to four Sr2+ and one Sb3+ atom to form SeSr4Sb square pyramids that share corners with four SeSr4Sb trigonal bipyramids, edges with two equivalent SeSrSb5 octahedra, edges with two equivalent SeSr4Sb square pyramids, and edges with two SeSr4Sb trigonal bipyramids. In the fifth Se+1.67- site, Se+1.67- is bonded to one Sr2+ and five Sb3+ atoms to form distorted SeSrSb5 octahedra that share corners with four SeSrSb5 octahedra, a cornercorner with one SeSr4Sb trigonal bipyramid, edges with eight SeSrSb5 octahedra, and edges with four SeSr4Sb trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–10°. In the sixth Se+1.67- site, Se+1.67- is bonded in a 4-coordinate geometry to three Sr2+ and two equivalent Sb3+ atoms. In the seventh Se+1.67- site, Se+1.67- is bonded in a 5-coordinate geometry to four Sr2+ and one Se+1.67- atom. The Se–Se bond length is 2.50 Å. In the eighth Se+1.67- site, Se+1.67- is bonded to four Sr2+ and one Sb3+ atom to form distorted SeSr4Sb trigonal bipyramids that share a cornercorner with one SeSrSb5 octahedra, corners with two equivalent SeSr4Sb square pyramids, corners with two equivalent SeSr4Sb trigonal bipyramids, edges with four SeSrSb5 octahedra, an edgeedge with one SeSr4Sb square pyramid, and edges with three SeSr4Sb trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the ninth Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to four Sr2+ and two Se+1.67- atoms. In the tenth Se+1.67- site, Se+1.67- is bonded to four Sr2+ and one Sb3+ atom to form distorted SeSr4Sb trigonal bipyramids that share a cornercorner with one SeSrSb5 octahedra, corners with two equivalent SeSr4Sb square pyramids, corners with two equivalent SeSr4Sb trigonal bipyramids, edges with two equivalent SeSrSb5 octahedra, an edgeedge with one SeSr4Sb square pyramid, and edges with three SeSr4Sb trigonal bipyramids. The corner-sharing octahedral tilt angles are 4°. In the eleventh Se+1.67- site, Se+1.67- is bonded to four Sr2+ and one Sb3+ atom to form distorted SeSr4Sb trigonal bipyramids that share a cornercorner with one SeSrSb5 octahedra, corners with four SeSr4Sb trigonal bipyramids, edges with four SeSrSb5 octahedra, and edges with four SeSr4Sb trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. In the twelfth Se+1.67- site, Se+1.67- is bonded in a 5-coordinate geometry to two Sr2+ and three Sb3+ atoms.