DOI: 10.17188/1685838
title: Materials Data on Sr8Ca3(Bi3O11)2 by Materials Project

description: Sr8Ca3(Bi3O11)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.27 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.68 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with two equivalent CaO6 octahedra, an edgeedge with one BiO6 octahedra, and a faceface with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–73°. There are a spread of Sr–O bond distances ranging from 2.50–2.67 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.76 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with three equivalent BiO6 octahedra, and a faceface with one SrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–71°. There are a spread of Ca–O bond distances ranging from 2.32–2.52 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–28°. There are four shorter (2.32 Å) and two longer (2.34 Å) Ca–O bond lengths. There are three inequivalent Bi+3.67+ sites. In the first Bi+3.67+ site, Bi+3.67+ is bonded in a 4-coordinate geometry to three O2- atoms. There are one shorter (2.09 Å) and two longer (2.11 Å) Bi–O bond lengths. In the second Bi+3.67+ site, Bi+3.67+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.21 Å. In the third Bi+3.67+ site, Bi+3.67+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with five CaO6 octahedra and an edgeedge with one SrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–33°. There are a spread of Bi–O bond distances ranging from 2.12–2.31 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+ and two Bi+3.67+ atoms to form distorted OSr2Bi2 tetrahedra that share corners with two OSr2CaBi tetrahedra, a cornercorner with one OSr3CaBi trigonal bipyramid, and an edgeedge with one OSr3CaBi trigonal bipyramid. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+, one Ca2+, and one Bi+3.67+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, and one Bi+3.67+ atom. In the fourth O2- site, O2- is bonded to two Sr2+, one Ca2+, and one Bi+3.67+ atom to form distorted OSr2CaBi tetrahedra that share corners with four OSr2CaBi tetrahedra, a cornercorner with one OSr3CaBi trigonal bipyramid, and an edgeedge with one OSr2CaBi tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Sr2+, one Ca2+, and one Bi+3.67+ atom to form distorted OSr2CaBi tetrahedra that share corners with five OSr2Bi2 tetrahedra and an edgeedge with one OSr2CaBi tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Bi+3.67+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, and one Bi+3.67+ atom. In the eighth O2- site, O2- is bonded to two equivalent Sr2+, one Ca2+, and one Bi+3.67+ atom to form distorted OSr2CaBi tetrahedra that share corners with seven OSr2Bi2 tetrahedra and corners with three equivalent OSr3CaBi trigonal bipyramids. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+, one Ca2+, and one Bi+3.67+ atom. In the tenth O2- site, O2- is bonded to three Sr2+, one Ca2+, and one Bi+3.67+ atom to form distorted OSr3CaBi trigonal bipyramids that share corners with five OSr2Bi2 tetrahedra, a cornercorner with one OSr3CaBi trigonal bipyramid, and an edgeedge with one OSr2Bi2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Ca2+, and one Bi+3.67+ atom.