Materials Data on Cu2Si2Pb7(S2O13)2 by Materials Project

Abstract

Cu2Pb7Si2(S2O13)2 crystallizes in the monoclinic C2/m 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 SiO4 tetrahedra, corners with two equivalent SO4 tetrahedra, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.47 Å. There are four inequivalent Pb+3.43+ sites. In the first Pb+3.43+ site, Pb+3.43+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.60 Å. In the second Pb+3.43+ site, Pb+3.43+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–3.02 Å. In the third Pb+3.43+ site, Pb+3.43+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.99 Å. In the fourth Pb+3.43+ site, Pb+3.43+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.58 Å) and two longer (2.72 Å) Pb–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Si–O bond distances ranging from 1.64–1.71 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the second S4+ site, S4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Pb+3.43+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+3.43+ and one Si4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.43+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, two Pb+3.43+, and one S4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.43+ and one S4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to three Pb+3.43+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu2+ and one Pb+3.43+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+, one Pb+3.43+, and one Si4+ atom.