Materials Data on Cu4As3PbO12 by Materials Project

Abstract

Cu4PbAs3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–2.50 Å. In the second Cu+1.75+ site, Cu+1.75+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Cu–O bond length. In the third Cu+1.75+ site, Cu+1.75+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (2.00 Å) Cu–O bond length. In the fourth Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five AsO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.21 Å. In the fifth Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five AsO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.15 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.97 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.72–1.79 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.71–1.77 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Cu+1.75+ and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu+1.75+, one Pb2+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+1.75+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+1.75+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu+1.75+, one Pb2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Cu+1.75+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu+1.75+, one Pb2+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.75+, one Pb2+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+1.75+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu+1.75+, one Pb2+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu+1.75+, one Pb2+, and one As5+ atom.