Materials Data on Sr10P6BrClO24 by Materials Project

Abstract

Sr10P6O24BrCl crystallizes in the trigonal P-3 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 2.59–2.93 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 2.59–2.93 Å. In the third Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to six O2-, one Br1-, and one Cl1- atom. There are a spread of Sr–O bond distances ranging from 2.44–2.99 Å. The Sr–Br bond length is 3.17 Å. The Sr–Cl bond length is 3.16 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ 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 1-coordinate geometry to three Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. Br1- is bonded in a 6-coordinate geometry to six equivalent Sr2+ atoms. Cl1- is bonded in a distorted octahedral geometry to six equivalent Sr2+ atoms.