Materials Data on Sr11InSb9 by Materials Project

Abstract

Sr11InSb9 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six Sb+2.78- atoms to form SrSb6 octahedra that share corners with six SrSb6 octahedra, corners with four equivalent SrSb7 pentagonal bipyramids, edges with two equivalent SrSb6 octahedra, edges with two equivalent InSb4 tetrahedra, faces with two equivalent SrSb6 octahedra, and faces with two equivalent SrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of Sr–Sb bond distances ranging from 3.24–3.83 Å. In the second Sr2+ site, Sr2+ is bonded to seven Sb+2.78- atoms to form distorted SrSb7 pentagonal bipyramids that share corners with six SrSb6 octahedra, corners with two equivalent SrSb7 pentagonal bipyramids, a cornercorner with one InSb4 tetrahedra, edges with three equivalent SrSb7 pentagonal bipyramids, faces with five SrSb6 octahedra, and a faceface with one InSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of Sr–Sb bond distances ranging from 3.25–3.96 Å. In the third Sr2+ site, Sr2+ is bonded to six Sb+2.78- atoms to form distorted SrSb6 octahedra that share corners with six SrSb6 octahedra, corners with two equivalent SrSb7 pentagonal bipyramids, a cornercorner with one InSb4 tetrahedra, edges with three SrSb6 octahedra, an edgeedge with one InSb4 tetrahedra, a faceface with one SrSb6 octahedra, and faces with two equivalent SrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of Sr–Sb bond distances ranging from 3.27–3.59 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five Sb+2.78- atoms. There are a spread of Sr–Sb bond distances ranging from 3.23–3.66 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven Sb+2.78- atoms. There are a spread of Sr–Sb bond distances ranging from 3.25–4.03 Å. In the sixth Sr2+ site, Sr2+ is bonded to six Sb+2.78- atoms to form distorted SrSb6 octahedra that share corners with five SrSb6 octahedra, corners with two equivalent SrSb7 pentagonal bipyramids, corners with two equivalent InSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, faces with two SrSb6 octahedra, and faces with two equivalent SrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Sr–Sb bond distances ranging from 3.22–3.54 Å. In3+ is bonded to four Sb+2.78- atoms to form InSb4 tetrahedra that share corners with six SrSb6 octahedra, corners with two equivalent SrSb7 pentagonal bipyramids, edges with four SrSb6 octahedra, and faces with two equivalent SrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–56°. There are two shorter (2.98 Å) and two longer (2.99 Å) In–Sb bond lengths. There are five inequivalent Sb+2.78- sites. In the first Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to seven Sr2+ atoms. In the second Sb+2.78- site, Sb+2.78- is bonded in a 2-coordinate geometry to eight Sr2+ and one Sb+2.78- atom. The Sb–Sb bond length is 2.90 Å. In the third Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Sr2+ and one In3+ atom. In the fourth Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to seven Sr2+ and one In3+ atom. In the fifth Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to eight Sr2+ atoms.