Materials Data on AsPbClO2 by Materials Project

Abstract

PbAsO2Cl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.09 Å. There are a spread of Pb–Cl bond distances ranging from 2.83–3.54 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to three O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.81 Å. There are a spread of Pb–Cl bond distances ranging from 2.92–3.39 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.77 Å) and two longer (1.87 Å) As–O bond length. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.78–1.87 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Pb2+ and two As3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and two As3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pb2+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pb2+ and one As3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.