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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CuAs2PbO7 by Materials Project

CuPbAs2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five AsO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.36 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–3.05 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra and corners with three equivalent CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.69–1.81 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra and corners with two equivalent CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+, one Pb2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, two equivalent Pb2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb2+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu7As6(PbO12)2 by Materials Project

Pb2Cu7(AsO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five AsO4 tetrahedra and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.18 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share a cornercorner with one CuO6 octahedra and corners with five AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of Cu–O bond distances ranging from 1.95–2.17 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six AsO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.64 Å. In the fourth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.98 Å) Cu–O bond length. In the fifth 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. Pb2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.50–3.06 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 a cornercorner with one CuO6 octahedra and corners with three CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of As–O bond distances ranging from 1.71–1.76 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 1.71–1.77 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with four CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 31–60°. 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 distorted trigonal non-coplanar geometry to two Cu2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Pb2+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb2+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb2+, and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+, one Pb2+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuAsPbO4 by Materials Project

CuPbAsO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.85 Å) and one longer (1.86 Å) Cu–O bond length. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.98 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+, one Pb2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cu1+, one Pb2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2As2PbO10 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuAsPbO5 by Materials Project

CuPbAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cu1+ is bonded to six O2- atoms to form distorted 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 1.83–2.57 Å. Pb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.92 Å. 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 31–59°. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu1+ and one Pb4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+, two equivalent Pb4+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+, two equivalent Pb4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu1+, one Pb4+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb4+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu4As3PbO12 by Materials Project

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.

36 MATERIALS SCIENCE↗