Materials Data on Pb8Cl4O7 by Materials Project

Abstract

Pb8O7Cl4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are eight inequivalent Pb+2.25+ sites. In the first Pb+2.25+ site, Pb+2.25+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.39 Å. There are one shorter (3.17 Å) and one longer (3.47 Å) Pb–Cl bond lengths. In the second Pb+2.25+ site, Pb+2.25+ is bonded in a 3-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.33 Å. There are a spread of Pb–Cl bond distances ranging from 3.32–3.45 Å. In the third Pb+2.25+ site, Pb+2.25+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.22–2.39 Å. There are one shorter (3.16 Å) and one longer (3.46 Å) Pb–Cl bond lengths. In the fourth Pb+2.25+ site, Pb+2.25+ is bonded in a 3-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.22–2.36 Å. There are a spread of Pb–Cl bond distances ranging from 3.18–3.49 Å. In the fifth Pb+2.25+ site, Pb+2.25+ is bonded in a 3-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.47 Å. There are a spread of Pb–Cl bond distances ranging from 3.23–3.44 Å. In the sixth Pb+2.25+ site, Pb+2.25+ is bonded in a 3-coordinate geometry to three O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.39 Å. There are one shorter (3.25 Å) and one longer (3.42 Å) Pb–Cl bond lengths. In the seventh Pb+2.25+ site, Pb+2.25+ is bonded in a 4-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.61 Å. There are a spread of Pb–Cl bond distances ranging from 3.31–3.45 Å. In the eighth Pb+2.25+ site, Pb+2.25+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.39 Å. There are a spread of Pb–Cl bond distances ranging from 3.27–3.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb+2.25+ atoms to form edge-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded to four Pb+2.25+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb+2.25+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb+2.25+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Pb+2.25+ atoms. In the sixth O2- site, O2- is bonded to four Pb+2.25+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Pb+2.25+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Pb+2.25+ atoms. In the second Cl1- site, Cl1- is bonded in a 8-coordinate geometry to six Pb+2.25+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pb+2.25+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to five Pb+2.25+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to six Pb+2.25+ atoms.