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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZnCu(PO3)4 by Materials Project

CuZn(PO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra and edges with two ZnO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.05–2.13 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra and edges with two ZnO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.05–2.14 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six PO4 tetrahedra and edges with two CuO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.01–2.22 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six PO4 tetrahedra and edges with two CuO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.03–2.21 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, corners with two CuO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–56°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, corners with two CuO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–57°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, corners with two CuO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, corners with two CuO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–57°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two ZnO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–58°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two ZnO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–59°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two ZnO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–58°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two ZnO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–58°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Zn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Zn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Zn2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Zn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Zn2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Zn2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Zn2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Zn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCuP2O7 by Materials Project

CuZnP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.48 Å. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.47 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Zn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCuP2O7 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCu2PO9 by Materials Project

Cu2ZnPO9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to five O atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one ZnO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and edges with three equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.24 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, a cornercorner with one PO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with three equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.12 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with three equivalent PO4 tetrahedra, and a cornercorner with one CuO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 64°. There are a spread of Zn–O bond distances ranging from 1.94–2.02 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with three equivalent ZnO4 tetrahedra, and a cornercorner with one CuO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Cu and one O atom. In the fifth O site, O is bonded in a water-like geometry to two Cu atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to two Cu and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to two Cu and one Zn atom. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCu5P2O15 by Materials Project

Cu5ZnP2O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.82–2.50 Å. In the second Cu site, Cu is bonded to five O atoms to form distorted CuO5 square pyramids that share a cornercorner with one ZnO4 tetrahedra, corners with two PO4 tetrahedra, and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.86–2.11 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent PO4 tetrahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.11 Å. In the fourth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.85–2.31 Å. In the fifth Cu site, Cu is bonded in a distorted square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.87 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share a cornercorner with one CuO5 square pyramid and corners with three equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.03 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO5 square pyramid and corners with three equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four CuO6 octahedra and a cornercorner with one CuO5 square pyramid. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the second O site, O is bonded in a 4-coordinate geometry to three Cu and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two Cu atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one Cu and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Cu and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Cu and one P atom. In the eighth O site, O is bonded in a trigonal planar geometry to two Cu and one Zn atom. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the eleventh O site, O is bonded in an L-shaped geometry to two Cu atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Cu and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCu2PO8 by Materials Project

Cu2ZnPO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.90 Å. In the second Cu site, Cu is bonded to five O atoms to form CuO5 square pyramids that share a cornercorner with one ZnO4 tetrahedra and a cornercorner with one PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.83–2.05 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share a cornercorner with one CuO5 square pyramid and corners with three equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.04 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO5 square pyramid and corners with three equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one Cu atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two Cu and one Zn atom. In the sixth O site, O is bonded in a water-like geometry to two Cu atoms. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3CuP2O9 by Materials Project

CuZn3P2O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.03–2.50 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with three equivalent ZnO4 tetrahedra, corners with four PO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, an edgeedge with one CuO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.99–2.24 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two PO4 tetrahedra, corners with six equivalent ZnO5 trigonal bipyramids, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.89–2.00 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–54°. There is one shorter (1.52 Å) and three longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with six equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded to three Zn2+ and one P5+ atom to form distorted corner-sharing OZn3P tetrahedra. In the fifth O2- site, O2- is bonded to four Zn2+ atoms to form OZn4 tetrahedra that share corners with four equivalent OZn3P tetrahedra and an edgeedge with one OZn4 tetrahedra. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Zn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCuP2O7 by Materials Project

CuZnP2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.47 Å. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.99–2.65 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗