Materials Data on HPb3Cl4OF by Materials Project

Abstract

H2(Pb3OCl4F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen molecules and one Pb3OCl4F framework. In the Pb3OCl4F framework, there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to one O2-, five Cl1-, and two equivalent F1- atoms. The Pb–O bond length is 2.30 Å. There are a spread of Pb–Cl bond distances ranging from 2.93–3.18 Å. There are one shorter (2.55 Å) and one longer (2.64 Å) Pb–F bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to six Cl1- and one F1- atom. There are a spread of Pb–Cl bond distances ranging from 2.90–3.10 Å. The Pb–F bond length is 2.56 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to two equivalent O2-, five Cl1-, and one F1- atom. Both Pb–O bond lengths are 2.27 Å. There are a spread of Pb–Cl bond distances ranging from 3.04–3.34 Å. The Pb–F bond length is 2.57 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three Pb2+ and two Cl1- atoms. There are one shorter (3.47 Å) and one longer (3.50 Å) O–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+, one O2-, and one F1- atom. The Cl–F bond length is 3.25 Å. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Pb2+ and one F1- atom. The Cl–F bond length is 3.28 Å. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+, one O2-, and one F1- atom. The Cl–F bond length is 3.28 Å. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. F1- is bonded to four Pb2+ and three Cl1- atoms to form distorted edge-sharing FPb4Cl3 tetrahedra.