Materials Data on PPb2IO4 by Materials Project

Abstract

Pb2PO4I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent I1- atoms. There are a spread of Pb–O bond distances ranging from 2.49–3.00 Å. There are one shorter (3.68 Å) and one longer (3.82 Å) Pb–I bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to five O2- and three equivalent I1- atoms. There are a spread of Pb–O bond distances ranging from 2.44–3.11 Å. There are a spread of Pb–I bond distances ranging from 3.37–3.52 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+, one P5+, and two equivalent I1- atoms. There are one shorter (3.82 Å) and one longer (3.97 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+, one P5+, and one I1- atom. The O–I bond length is 3.76 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+, one P5+, and one I1- atom. The O–I bond length is 3.88 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+, one P5+, and one I1- atom. The O–I bond length is 3.83 Å. I1- is bonded in a 3-coordinate geometry to five Pb2+ and five O2- atoms.