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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zn2Cu(AsO4)2 by Materials Project

CuZn2(AsO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (2.03 Å) Cu–O bond length. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five equivalent AsO4 tetrahedra and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.98–2.19 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five equivalent ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one Zn2+, and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one Zn2+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Cu2(AsO4)4 by Materials Project

Cu2Zn3(AsO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first 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. In the second 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 1.82–1.93 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.37 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with five AsO4 tetrahedra and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.95–2.30 Å. In the third Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five AsO4 tetrahedra and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.96–2.26 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 corners with five ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.69–1.77 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.68–1.80 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.66–1.81 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+, one Zn2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+, one Zn2+, and one As5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+, one Zn2+, and 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 bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+, one Zn2+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+, one Zn2+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+, one Zn2+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCuAsO5 by Materials Project

CuZnAsO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. 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 a cornercorner with one ZnO5 square pyramid, corners with four AsO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent ZnO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.87–2.37 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one ZnO5 square pyramid, corners with four AsO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent ZnO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.87–2.38 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 square pyramids that share a cornercorner with one CuO6 octahedra, corners with two equivalent ZnO5 square pyramids, corners with four AsO4 tetrahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Zn–O bond distances ranging from 1.93–2.56 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 square pyramids that share a cornercorner with one CuO6 octahedra, corners with two equivalent ZnO5 square pyramids, corners with four AsO4 tetrahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Zn–O bond distances ranging from 1.93–2.55 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 and corners with four ZnO5 square pyramids. The corner-sharing octahedra tilt angles range from 45–64°. There are a spread of As–O bond distances ranging from 1.70–1.78 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CuO6 octahedra and corners with four ZnO5 square pyramids. The corner-sharing octahedra tilt angles range from 45–64°. There are a spread of As–O bond distances ranging from 1.70–1.78 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu3+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu3+, one Zn2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu3+, one Zn2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Cu3+, two Zn2+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu3+, two Zn2+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Cu3+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Cu3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Cu3(AsO4)4 by Materials Project

Cu3Zn3(AsO4)4 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 CuO5 trigonal bipyramids that share corners with five AsO4 tetrahedra and an edgeedge with one ZnO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.29 Å. In the second 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 (1.97 Å) Cu–O bond length. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.93–2.67 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six AsO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.02–2.27 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 two equivalent ZnO6 octahedra and corners with three equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with two equivalent CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of As–O bond distances ranging from 1.68–1.78 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+, one Zn2+, and one As5+ atom. In the second O2- site, O2- is bonded to one Cu2+, two Zn2+, and one As5+ atom to form distorted corner-sharing OZn2CuAs tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Zn2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Zn2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Zn2+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one As5+ atom.

36 MATERIALS SCIENCE↗