Materials Data on Sr5P3O13 by Materials Project

Abstract

Sr5P3O13 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.96 Å. In the second Sr site, Sr is bonded to seven O atoms to form distorted SrO7 pentagonal bipyramids that share corners with six equivalent SrO7 pentagonal bipyramids, corners with four equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.47–2.81 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent SrO7 pentagonal bipyramids and an edgeedge with one SrO7 pentagonal bipyramid. All P–O bond lengths are 1.56 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Sr atoms. In the third O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom.