Materials Data on Sr3BeB6O13 by Materials Project

Abstract

Sr3BeB6O13 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to eight O2- atoms to form distorted SrO8 hexagonal bipyramids that share corners with two equivalent SrO8 hexagonal bipyramids, a cornercorner with one BO4 tetrahedra, edges with two equivalent SrO8 hexagonal bipyramids, an edgeedge with one BeO4 tetrahedra, and an edgeedge with one BO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.52–2.75 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.80 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and edges with two equivalent SrO8 hexagonal bipyramids. There are a spread of Be–O bond distances ranging from 1.59–1.71 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.34 Å) and two longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one SrO8 hexagonal bipyramid, a cornercorner with one BeO4 tetrahedra, a cornercorner with one BO4 tetrahedra, and an edgeedge with one SrO8 hexagonal bipyramid. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sr2+, one Be2+, and one B3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, one Be2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two equivalent B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sr2+ and two B3+ atoms.