Materials Data on Cu4Si4Pb4C4ClO28 by Materials Project

Abstract

(CuPbSiCO7)8Cl2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional and consists of two hydrochloric acid molecules and one CuPbSiCO7 framework. In the CuPbSiCO7 framework, Cu+2.25+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.59 Å. Pb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.60 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.25+, one Pb4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu+2.25+ and one Pb4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu+2.25+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one C4+ atom.