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DOE OSTI2020

Materials Data on Cu3(AsO4)2 by Materials Project

Cu3(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five equivalent AsO4 tetrahedra and corners with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.30 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 (1.98 Å) Cu–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five equivalent CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.71–1.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one As5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu2+ and one As5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3(AsO4)2 by Materials Project

Cu3(AsO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.98 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five equivalent AsO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.50 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five equivalent CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one As5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3(AsO4)2 by Materials Project

Cu3(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three 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, a cornercorner with one CuO5 trigonal bipyramid, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.92–2.18 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.42 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five AsO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.20 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 corners with five CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.72–1.76 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuAg(AsO4)2 by Materials Project

AgCu(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.17–2.83 Å. Cu3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.85 Å) and three longer (1.90 Å) Cu–O bond length. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.77 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.69–1.77 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag3+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag3+, one Cu3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag3+, one Cu3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ag3+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag3+, one Cu3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag3+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag3+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCu3(AsO5)2 by Materials Project

KCu3(AsO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.25 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with four equivalent CuO6 octahedra. There are two shorter (1.88 Å) and four longer (2.19 Å) Cu–O bond lengths. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.47 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Cu3+, and one As5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two Cu3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCu2(As2O7)2 by Materials Project

CaCu2(As2O7)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.97 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ 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 1.83–2.44 Å. In the second Cu3+ site, Cu3+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with five AsO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.43 Å. There are four 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 two equivalent CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.66–1.80 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and a cornercorner with one AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.65–1.81 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CuO5 square pyramid, 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 1.67–1.77 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CuO5 square pyramids, a cornercorner with one AsO4 tetrahedra, and a cornercorner with one CuO5 trigonal bipyramid. There are a spread of As–O bond distances ranging from 1.67–1.79 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cu3+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+, one Cu3+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cu3+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cu3+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cu3+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCuAsO5 by Materials Project

MgCuAsO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.58 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.58 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.44 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.44 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 corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are a spread of As–O bond distances ranging from 1.69–1.79 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are a spread of As–O bond distances ranging from 1.69–1.79 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Cu3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Cu3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Cu3+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Cu3+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Cu3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3AsO7 by Materials Project

Cu3AsO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with three equivalent AsO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.23 Å. In the second Cu3+ site, Cu3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.81–2.51 Å. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three equivalent AsO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.82–2.43 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with three equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 35–53°. There are a spread of As–O bond distances ranging from 1.68–1.79 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cu3+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Cu3+ and one As5+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu3+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two Cu3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cu3+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Cu6(AsO4)8 by Materials Project

Ca3Cu6(AsO4)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.86 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six AsO4 tetrahedra and edges with two CuO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.30–2.48 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six AsO4 tetrahedra and edges with two CuO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.31–2.45 Å. There are six inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five AsO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.83–2.44 Å. In the second Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five AsO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.82–2.15 Å. In the third Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five AsO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.86–2.09 Å. In the fourth Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five AsO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.82–2.08 Å. In the fifth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.90 Å. In the sixth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.91 Å. There are eight inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with three CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of As–O bond distances ranging from 1.64–1.81 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of As–O bond distances ranging from 1.65–1.80 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of As–O bond distances ranging from 1.66–1.82 Å. In the fifth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with three CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. In the sixth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of As–O bond distances ranging from 1.66–1.79 Å. In the seventh As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with three CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of As–O bond distances ranging from 1.69–1.77 Å. In the eighth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with three CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu3+, and one As5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+, one Cu3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu3+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Cu3+, and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu3+, and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and one As5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and one As5+ atom. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one As5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu3+, and one As5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu3+, and one As5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu3+, and one As5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu3+, and one As5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one As5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one As5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cu3+, and one As5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one As5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu3+, and one As5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one As5+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two Cu3+, and one As5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one As5+ atom.

36 MATERIALS SCIENCE↗