Materials Data on AsPb2Cl2O3 by Materials Project

Abstract

Pb2AsO3Cl2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a 8-coordinate geometry to four equivalent O2- and four Cl1- atoms. There are two shorter (2.50 Å) and two longer (2.59 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.19–3.26 Å. In the second Pb3+ site, Pb3+ is bonded to three O2- and four Cl1- atoms to form a mixture of distorted corner and edge-sharing PbCl4O3 pentagonal bipyramids. There are one shorter (2.44 Å) and two longer (2.69 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.94–3.06 Å. As2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.79 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pb3+ and one As2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pb3+ and one As2+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 12-coordinate geometry to four Pb3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to four Pb3+ atoms.