Materials Data on Cu2H6Pb5C(SO7)3 by Materials Project

Abstract

Cu2Pb5CH6(SO7)3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.50 Å. There are three inequivalent Pb+3.60+ sites. In the first Pb+3.60+ site, Pb+3.60+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.99 Å. In the second Pb+3.60+ site, Pb+3.60+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–3.06 Å. In the third Pb+3.60+ site, Pb+3.60+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–3.06 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S+3.33+ sites. In the first S+3.33+ site, S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. In the second S+3.33+ site, S+3.33+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.53 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, two Pb+3.60+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, two Pb+3.60+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+, one Pb+3.60+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S+3.33+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to three Pb+3.60+ and one S+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+3.60+ and one S+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+, one Pb+3.60+, and one S+3.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Pb+3.60+ and one S+3.33+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to three Pb+3.60+ and one S+3.33+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+3.60+ and one S+3.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.60+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb+3.60+ and one C4+ atom.