Materials Data on Cu6PbSe2Cl5O8 by Materials Project

CuCl2Cu5PbSe2O8Cl3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four copper chloride molecules and one Cu5PbSe2O8Cl3 framework. In the Cu5PbSe2O8Cl3 framework, there are four inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded in a distorted trigonal bipyramidal geometry to three O2- and two Cl1- atoms. There are one shorter (1.99 Å) and two longer (2.17 Å) Cu–O bond lengths. There are one shorter (2.24 Å) and one longer (2.37 Å) Cu–Cl bond lengths. In the second Cu+2.17+ site, Cu+2.17+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.93–2.02 Å. The Cu–Cl bond length is 2.32 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.91–2.03 Å. The Cu–Cl bond length is 2.25 Å. In the fourth Cu+2.17+ site, Cu+2.17+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.99 Å) Cu–O bond length. Pb4+ is bonded in a 5-coordinate geometry to three O2- and two Cl1- atoms. There are one shorter (2.46 Å) and two longer (2.48 Å) Pb–O bond lengths. There are one shorter (3.01 Å) and one longer (3.05 Å) Pb–Cl bond lengths. There are two inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.77 Å) Se–O bond length. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu+2.17+ and one Se2+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu+2.17+ and one Se2+ atom. In the third O2- site, O2- is bonded to three Cu+2.17+ and one Pb4+ atom to form distorted corner-sharing OCu3Pb tetrahedra. In the fourth O2- site, O2- is bonded to four Cu+2.17+ atoms to form corner-sharing OCu4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.17+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu+2.17+, one Pb4+, and one Se2+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cu+2.17+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cu+2.17+ and one Pb4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cu+2.17+ and one Pb4+ atom.