Materials Data on Sr6Bi2O11 by Materials Project

Abstract

Sr6Bi2O11 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three 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 2.54–3.18 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.59 Å. In the third Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 trigonal bipyramids that share corners with four equivalent BiO6 octahedra and a cornercorner with one BiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 23°. There are one shorter (2.27 Å) and four longer (2.35 Å) Sr–O bond lengths. There are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent SrO5 trigonal bipyramids. There are two shorter (2.09 Å) and four longer (2.16 Å) Bi–O bond lengths. In the second Bi5+ site, Bi5+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share a cornercorner with one SrO5 trigonal bipyramid. There are one shorter (2.04 Å) and four longer (2.12 Å) Bi–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to five Sr2+ and one Bi5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to five Sr2+ and one Bi5+ atom. In the third O2- site, O2- is bonded to three Sr2+ and one Bi5+ atom to form a mixture of distorted edge and corner-sharing OSr3Bi tetrahedra. In the fourth O2- site, O2- is bonded to three Sr2+ and one Bi5+ atom to form a mixture of distorted edge and corner-sharing OSr3Bi tetrahedra. In the fifth O2- site, O2- is bonded in a distorted linear geometry to five Sr2+ and one Bi5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to five Sr2+ and one Bi5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Sr2+ and one Bi5+ atom.