Materials Data on Cu2As2PbO10 by Materials Project

Abstract

Cu2PbAs2O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.81–2.26 Å. Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.60 Å) and two longer (2.70 Å) Pb–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+, one Pb4+, and one As5+ atom.