Materials Data on Sr2B2O5 by Materials Project

Abstract

Sr2B2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing SrO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Sr–O bond distances ranging from 2.47–2.61 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.77 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.45 Å) B–O bond length. In the second 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 1.36–1.43 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ 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.