Materials Data on Ba2PIO4 by Materials Project

Abstract

Ba2PO4I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent I1- atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.95 Å. There are one shorter (3.76 Å) and one longer (4.00 Å) Ba–I bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to five O2- and three equivalent I1- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.92 Å. There are a spread of Ba–I bond distances ranging from 3.68–3.70 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 distorted single-bond geometry to three Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+, one P5+, and one I1- atom. The O–I bond length is 3.93 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+, one P5+, and one I1- atom. The O–I bond length is 3.87 Å. I1- is bonded in a 7-coordinate geometry to five Ba2+ and two O2- atoms.