Materials Data on Sr4BiP3O13 by Materials Project

Abstract

Sr4BiP3O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first 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 2.54–3.03 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 2.45–2.89 Å. In the third Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.45–2.84 Å. Bi3+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–3.04 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SrO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SrO7 pentagonal bipyramids. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share an edgeedge with one SrO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Sr2+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Bi3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Bi3+, and one P5+ atom.