Materials Data on Sr2PIO4 by Materials Project

Abstract

Sr2PO4I 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 in a 8-coordinate geometry to seven O2- and one I1- atom. There are a spread of Sr–O bond distances ranging from 2.55–2.80 Å. The Sr–I bond length is 3.53 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to five O2- and three equivalent I1- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.79 Å. There are a spread of Sr–I bond distances ranging from 3.47–3.59 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 1-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. I1- is bonded in a 4-coordinate geometry to four Sr2+ atoms.