Materials Data on Cr2H2Pb4ClO10F by Materials Project

Abstract

Cr2Pb4H2O10ClF crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.65–1.71 Å. In the second Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.65–1.71 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to seven O2-, one Cl1-, and one F1- atom. There are a spread of Pb–O bond distances ranging from 2.48–3.24 Å. The Pb–Cl bond length is 3.09 Å. The Pb–F bond length is 2.80 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Pb–O bond distances ranging from 2.42–2.95 Å. The Pb–F bond length is 2.51 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Pb–O bond distances ranging from 2.44–2.94 Å. The Pb–F bond length is 2.53 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one H1+ atom. Cl1- is bonded in a 2-coordinate geometry to two equivalent Pb2+ atoms. F1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.