DOI: 10.17188/1674804
title: Materials Data on Pb10S(ClO3)4 by Materials Project

description: Pb10S(O3Cl)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.31–2.34 Å. The Pb–Cl bond length is 3.21 Å. In the second Pb3+ site, Pb3+ is bonded in a 4-coordinate geometry to four O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.39 Å. There are one shorter (3.37 Å) and one longer (3.38 Å) Pb–Cl bond lengths. In the third Pb3+ site, Pb3+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.34–2.82 Å. The Pb–Cl bond length is 3.13 Å. In the fourth Pb3+ site, Pb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.52 Å. In the fifth Pb3+ site, Pb3+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.54 Å. There are a spread of Pb–Cl bond distances ranging from 3.10–3.44 Å. In the sixth Pb3+ site, Pb3+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.56 Å. There are a spread of Pb–Cl bond distances ranging from 2.94–3.32 Å. In the seventh Pb3+ site, Pb3+ is bonded in a 2-coordinate geometry to two O2- and two Cl1- atoms. There are one shorter (2.30 Å) and one longer (2.31 Å) Pb–O bond lengths. There are one shorter (3.00 Å) and one longer (3.34 Å) Pb–Cl bond lengths. In the eighth Pb3+ site, Pb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.98 Å. In the ninth Pb3+ site, Pb3+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.28–2.63 Å. The Pb–Cl bond length is 2.92 Å. In the tenth Pb3+ site, Pb3+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.62 Å. There are a spread of Pb–Cl bond distances ranging from 3.09–3.31 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pb3+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb3+ and one S2- atom. In the fifth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the seventh O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the ninth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the tenth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Pb3+ and one Cl1- atom. The O–Cl bond length is 3.18 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four Pb3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pb3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Pb3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Pb3+ and one O2- atom.