Materials Data on Sr6B(PO4)5 by Materials Project

Abstract

Sr6BP5O20 crystallizes in the tetragonal I-4c2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.00 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.95 Å. B3+ is bonded to four equivalent O2- atoms to form BO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. All B–O bond lengths are 1.47 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one B3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom.