Materials Data on Sr5(InSb3)2 by Materials Project

Abstract

Sr5In2Sb6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six Sb+2.67- atoms to form SrSb6 octahedra that share corners with five SrSb6 octahedra, corners with seven equivalent SrSb7 pentagonal bipyramids, edges with two equivalent SrSb6 octahedra, edges with two equivalent SrSb7 pentagonal bipyramids, edges with four equivalent InSb4 tetrahedra, a faceface with one SrSb6 octahedra, and a faceface with one SrSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 32–51°. There are one shorter (3.39 Å) and five longer (3.42 Å) Sr–Sb bond lengths. In the second Sr2+ site, Sr2+ is bonded to seven Sb+2.67- atoms to form SrSb7 pentagonal bipyramids that share corners with nine SrSb6 octahedra, corners with four equivalent InSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, edges with two equivalent SrSb7 pentagonal bipyramids, edges with two equivalent InSb4 tetrahedra, faces with two SrSb6 octahedra, and faces with three equivalent SrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of Sr–Sb bond distances ranging from 3.45–3.66 Å. In the third Sr2+ site, Sr2+ is bonded to six Sb+2.67- atoms to form SrSb6 octahedra that share corners with six equivalent SrSb6 octahedra, corners with four equivalent SrSb7 pentagonal bipyramids, corners with eight equivalent InSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, faces with two equivalent SrSb6 octahedra, and faces with two equivalent SrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–51°. There are two shorter (3.36 Å) and four longer (3.39 Å) Sr–Sb bond lengths. In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four equivalent SrSb6 octahedra, corners with four equivalent SrSb7 pentagonal bipyramids, corners with two equivalent InSb4 tetrahedra, edges with four equivalent SrSb6 octahedra, and edges with two equivalent SrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of In–Sb bond distances ranging from 2.88–3.07 Å. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded to six Sr2+ and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing SbSr6In pentagonal bipyramids. In the second Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent In3+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded in a 8-coordinate geometry to six Sr2+, one In3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.91 Å.