Materials Data on Cu3B4Pb2O11 by Materials Project

Abstract

Cu3B4Pb2O11 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.95 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (2.00 Å) Cu–O bond length. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.53 Å. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–3.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one B3+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+, one B3+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+, one B3+, and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent B3+ and two equivalent Pb2+ atoms.