Materials Data on Ag4PIO4 by Materials Project

Abstract

Ag4I(PO4) crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are five inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to three O2- and one I1- atom. There are a spread of Ag–O bond distances ranging from 2.38–2.44 Å. The Ag–I bond length is 2.75 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted bent 120 degrees geometry to two O2- and three I1- atoms. There are one shorter (2.34 Å) and one longer (2.45 Å) Ag–O bond lengths. There are a spread of Ag–I bond distances ranging from 2.95–3.32 Å. In the third Ag1+ site, Ag1+ is bonded to four O2- atoms to form distorted AgO4 trigonal pyramids that share corners with four PO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.45–2.70 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- and two equivalent I1- atoms. There are a spread of Ag–O bond distances ranging from 2.36–2.45 Å. There are one shorter (2.85 Å) and one longer (3.56 Å) Ag–I bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to three O2- and one I1- atom. There are two shorter (2.42 Å) and one longer (2.53 Å) Ag–O bond lengths. The Ag–I bond length is 2.81 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent AgO4 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.56–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AgO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ag1+, one P5+, and one I1- atom. The O–I bond length is 3.69 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one P5+ atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to seven Ag1+ and one O2- atom. In the second I1- site, I1- is bonded in a 6-coordinate geometry to six Ag1+ atoms.