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DOE OSTI2020

Materials Data on Zn(MoO2)2 by Materials Project

Zn(MoO2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mo3+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent MoO6 octahedra. There are four shorter (2.18 Å) and two longer (2.19 Å) Mo–O bond lengths. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Zn–O bond lengths are 2.05 Å. O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mo3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(NiS2)2 by Materials Project

Zn(NiS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ni3+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent ZnS4 tetrahedra and edges with six equivalent NiS6 octahedra. There are four shorter (2.30 Å) and two longer (2.31 Å) Ni–S bond lengths. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with twelve equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. All Zn–S bond lengths are 2.34 Å. S2- is bonded to three equivalent Ni3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing SZnNi3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(CuO2)2 by Materials Project

Zn(CuO2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.86 Å. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.87 Å) Cu–O bond length. Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.16–2.44 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Cu3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Cu2 tetrahedra. In the second O2- site, O2- is bonded to two Cu3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(NiO2)2 by Materials Project

Zn(NiO2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Ni–O bond distances ranging from 1.91–2.01 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Ni–O bond distances ranging from 1.94–2.05 Å. Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.19–2.44 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ni3+ and two equivalent Zn2+ atoms to form a mixture of distorted corner and edge-sharing OZn2Ni3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ni3+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded to three equivalent Ni3+ and two equivalent Zn2+ atoms to form a mixture of distorted corner and edge-sharing OZn2Ni3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ni3+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(CuO2)2 by Materials Project

Zn(CuO2)2 is Spinel structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six CuO6 octahedra. There are four shorter (1.99 Å) and two longer (2.04 Å) Cu–O bond lengths. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.03 Å. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.09 Å. In the fourth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six CuO6 octahedra. There are two shorter (2.00 Å) and four longer (2.02 Å) Cu–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with twelve CuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There is three shorter (1.98 Å) and one longer (1.99 Å) Zn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cu3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OZnCu3 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded to three Cu3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OZnCu3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(AgO2)2 by Materials Project

Zn(AgO2)2 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are four inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of Ag–O bond distances ranging from 2.09–2.22 Å. In the second Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of Ag–O bond distances ranging from 2.09–2.22 Å. In the third Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of Ag–O bond distances ranging from 2.04–2.51 Å. In the fourth Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of Ag–O bond distances ranging from 2.03–2.51 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zn–O bond distances ranging from 2.12–2.51 Å. In the second Zn2+ site, Zn2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zn–O bond distances ranging from 2.12–2.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ag3+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ag3+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 trigonal pyramids that share corners with two equivalent OZn2Ag3 trigonal bipyramids, corners with two equivalent OZnAg3 trigonal pyramids, and edges with two equivalent OZn2Ag3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 trigonal pyramids that share corners with two equivalent OZn2Ag3 trigonal bipyramids, corners with two equivalent OZnAg3 trigonal pyramids, and edges with two equivalent OZn2Ag3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ag3+ and two equivalent Zn2+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ag3+ and two equivalent Zn2+ atoms. In the seventh O2- site, O2- is bonded to three Ag3+ and two equivalent Zn2+ atoms to form distorted OZn2Ag3 trigonal bipyramids that share corners with two equivalent OZnAg3 trigonal pyramids, edges with two equivalent OZn2Ag3 trigonal bipyramids, and edges with two equivalent OZnAg3 trigonal pyramids. In the eighth O2- site, O2- is bonded to three Ag3+ and two equivalent Zn2+ atoms to form distorted OZn2Ag3 trigonal bipyramids that share corners with two equivalent OZnAg3 trigonal pyramids, edges with two equivalent OZn2Ag3 trigonal bipyramids, and edges with two equivalent OZnAg3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(NiO2)2 by Materials Project

Zn(NiO2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra, corners with two equivalent ZnO5 square pyramids, edges with four NiO6 octahedra, and edges with three ZnO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Ni–O bond distances ranging from 1.85–2.10 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra, corners with four ZnO5 square pyramids, edges with four NiO6 octahedra, and a faceface with one ZnO5 square pyramid. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Ni–O bond distances ranging from 1.91–2.22 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with four NiO6 octahedra, corners with four ZnO5 square pyramids, edges with four NiO6 octahedra, and a faceface with one ZnO5 square pyramid. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Ni–O bond distances ranging from 1.92–2.30 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra, corners with two equivalent ZnO5 square pyramids, edges with four NiO6 octahedra, and edges with three ZnO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Ni–O bond distances ranging from 1.86–2.09 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 square pyramids that share corners with six NiO6 octahedra, edges with three NiO6 octahedra, edges with two equivalent ZnO5 square pyramids, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–58°. There are a spread of Zn–O bond distances ranging from 2.04–2.14 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 square pyramids that share corners with six NiO6 octahedra, edges with three NiO6 octahedra, edges with two equivalent ZnO5 square pyramids, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–55°. There are a spread of Zn–O bond distances ranging from 2.03–2.12 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ni3+ and one Zn2+ atom to form OZnNi3 trigonal pyramids that share corners with two equivalent OZn2Ni3 square pyramids, corners with two equivalent OZnNi3 trigonal pyramids, and edges with three OZn2Ni3 square pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Ni3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Ni3+ atoms. In the fourth O2- site, O2- is bonded to three Ni3+ and one Zn2+ atom to form OZnNi3 trigonal pyramids that share corners with two equivalent OZn2Ni3 square pyramids, corners with two equivalent OZnNi3 trigonal pyramids, and edges with three OZn2Ni3 square pyramids. In the fifth O2- site, O2- is bonded to three Ni3+ and two equivalent Zn2+ atoms to form OZn2Ni3 square pyramids that share corners with two equivalent OZnNi3 trigonal pyramids, edges with four OZn2Ni3 square pyramids, and edges with three OZnNi3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ni3+ and two equivalent Zn2+ atoms. In the seventh O2- site, O2- is bonded to three Ni3+ and two equivalent Zn2+ atoms to form OZn2Ni3 square pyramids that share corners with two equivalent OZnNi3 trigonal pyramids, edges with four OZn2Ni3 square pyramids, and edges with three OZnNi3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ni3+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(IO3)2 by Materials Project

Zn(IO3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.19 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(NiO2)2 by Materials Project

Zn(NiO2)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five ZnO6 pentagonal pyramids, edges with six NiO6 octahedra, an edgeedge with one ZnO6 pentagonal pyramid, and a faceface with one ZnO6 pentagonal pyramid. There are a spread of Ni–O bond distances ranging from 1.94–2.09 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five ZnO6 pentagonal pyramids, edges with six NiO6 octahedra, an edgeedge with one ZnO6 pentagonal pyramid, and a faceface with one ZnO6 pentagonal pyramid. There are a spread of Ni–O bond distances ranging from 1.93–2.07 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five ZnO6 pentagonal pyramids, edges with six NiO6 octahedra, an edgeedge with one ZnO6 pentagonal pyramid, and a faceface with one ZnO6 pentagonal pyramid. There are a spread of Ni–O bond distances ranging from 1.94–2.08 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five ZnO6 pentagonal pyramids, edges with six NiO6 octahedra, an edgeedge with one ZnO6 pentagonal pyramid, and a faceface with one ZnO6 pentagonal pyramid. There are a spread of Ni–O bond distances ranging from 1.95–2.08 Å. In the fifth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four ZnO6 pentagonal pyramids, edges with six NiO6 octahedra, and edges with two ZnO6 pentagonal pyramids. There are a spread of Ni–O bond distances ranging from 1.88–2.02 Å. In the sixth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four ZnO6 pentagonal pyramids, edges with six NiO6 octahedra, and edges with two ZnO6 pentagonal pyramids. There are a spread of Ni–O bond distances ranging from 1.88–2.03 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with six NiO6 octahedra, edges with six NiO6 octahedra, and edges with two equivalent ZnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Zn–O bond distances ranging from 2.09–2.16 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with six NiO6 octahedra, edges with six NiO6 octahedra, and edges with two equivalent ZnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Zn–O bond distances ranging from 2.10–2.15 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with twelve NiO6 octahedra, edges with two equivalent ZnO6 pentagonal pyramids, and faces with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Zn–O bond distances ranging from 2.10–2.18 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with twelve NiO6 octahedra, edges with two equivalent ZnO6 pentagonal pyramids, and faces with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Zn–O bond distances ranging from 2.11–2.18 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded to three Ni3+ and two Zn2+ atoms to form a mixture of edge and corner-sharing OZn2Ni3 trigonal bipyramids. In the tenth O2- site, O2- is bonded to three Ni3+ and two Zn2+ atoms to form a mixture of edge and corner-sharing OZn2Ni3 trigonal bipyramids. In the eleventh O2- site, O2- is bonded to three Ni3+ and two Zn2+ atoms to form a mixture of edge and corner-sharing OZn2Ni3 trigonal bipyramids. In the twelfth O2- site, O2- is bonded to three Ni3+ and two Zn2+ atoms to form a mixture of edge and corner-sharing OZn2Ni3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(CuO2)2 by Materials Project

Zn(CuO2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Cu–O bond distances ranging from 1.94–2.06 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Cu–O bond distances ranging from 1.93–2.09 Å. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Cu–O bond distances ranging from 1.94–2.07 Å. In the fourth Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Cu–O bond distances ranging from 1.95–2.07 Å. In the fifth Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Cu–O bond distances ranging from 1.90–2.13 Å. In the sixth Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Cu–O bond distances ranging from 1.90–2.11 Å. In the seventh Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Cu–O bond distances ranging from 1.91–2.09 Å. In the eighth Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Cu–O bond distances ranging from 1.90–2.12 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.20–2.47 Å. In the second Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.20–2.49 Å. In the third Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.22–2.54 Å. In the fourth Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.21–2.48 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cu3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Cu3 trigonal bipyramids. In the second O2- site, O2- is bonded to three Cu3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Cu3 trigonal bipyramids. In the third O2- site, O2- is bonded to three Cu3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Cu3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Cu3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Cu3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Cu3+ and two Zn2+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Cu3+ and two Zn2+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Cu3+ and two Zn2+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Cu3+ and two Zn2+ atoms. In the ninth O2- site, O2- is bonded to three Cu3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Cu3 trigonal bipyramids. In the tenth O2- site, O2- is bonded to three Cu3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Cu3 trigonal bipyramids. In the eleventh O2- site, O2- is bonded to three Cu3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Cu3 trigonal bipyramids. In the twelfth O2- site, O2- is bonded to three Cu3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Cu3 trigonal bipyramids. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Cu3+ and two equivalent Zn2+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Cu3+ and two equivalent Zn2+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Cu3+ and two equivalent Zn2+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Cu3+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(NiO2)2 by Materials Project

Zn(NiO2)2 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four NiO4 tetrahedra, edges with three NiO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.91–2.02 Å. In the second Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with six NiO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Ni–O bond distances ranging from 1.93–1.97 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent NiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.93–2.03 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.92–2.02 Å. In the fifth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with six NiO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Ni–O bond distances ranging from 1.86–1.90 Å. In the sixth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five NiO4 tetrahedra, edges with three NiO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.93–2.06 Å. In the seventh Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with six NiO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Ni–O bond distances ranging from 1.89–1.91 Å. In the eighth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with six NiO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Ni–O bond distances ranging from 1.93–1.98 Å. In the ninth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There is three shorter (1.95 Å) and one longer (1.97 Å) Ni–O bond length. There are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There is two shorter (1.97 Å) and two longer (1.98 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six NiO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.12 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four NiO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five NiO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.10 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six NiO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.12 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six NiO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four equivalent NiO6 octahedra. There are four shorter (2.03 Å) and two longer (2.11 Å) Zn–O bond lengths. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five NiO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five NiO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.08 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ni3+ and two Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Ni2 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ni3+ and two Zn2+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ni3+ and two Zn2+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ni3+ and two Zn2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ni3+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded to two equivalent Ni3+ and two Zn2+ atoms to form distorted corner-sharing OZn2Ni2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ni3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(CuO2)2 by Materials Project

Zn(CuO2)2 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four CuO4 tetrahedra, edges with three CuO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.03 Å. In the second Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six CuO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There is two shorter (1.92 Å) and two longer (1.93 Å) Cu–O bond length. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent CuO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.04 Å. In the fourth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.03 Å. In the fifth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six CuO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Cu–O bond distances ranging from 1.89–1.92 Å. In the sixth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five CuO4 tetrahedra, edges with three CuO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.08 Å. In the seventh Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six CuO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There is two shorter (1.91 Å) and two longer (1.94 Å) Cu–O bond length. In the eighth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six CuO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Cu–O bond distances ranging from 1.92–1.96 Å. In the ninth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine CuO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Cu–O bond distances ranging from 1.89–1.97 Å. There are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine CuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is two shorter (1.98 Å) and two longer (1.99 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CuO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.13 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four CuO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five CuO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.11 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CuO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.11 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CuO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four equivalent CuO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.10 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five CuO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five CuO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.11 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cu3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cu3+ and two Zn2+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cu3+ and two Zn2+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cu3+ and two Zn2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cu3+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cu3+ and two Zn2+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Cu3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(W18O49)2 by Materials Project

Zn(W18O49)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eighteen inequivalent W sites. In the first W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 9–38°. There are a spread of W–O bond distances ranging from 1.82–2.15 Å. In the second W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 9–38°. There are a spread of W–O bond distances ranging from 1.82–2.13 Å. In the third W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 6–27°. There are a spread of W–O bond distances ranging from 1.84–2.06 Å. In the fourth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 6–27°. There are a spread of W–O bond distances ranging from 1.84–2.07 Å. In the fifth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–49°. There are a spread of W–O bond distances ranging from 1.93–2.22 Å. In the sixth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–49°. There are a spread of W–O bond distances ranging from 1.93–2.23 Å. In the seventh W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 6–37°. There are a spread of W–O bond distances ranging from 1.83–2.09 Å. In the eighth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–37°. There are a spread of W–O bond distances ranging from 1.83–2.05 Å. In the ninth W site, W is bonded to seven O atoms to form WO7 pentagonal bipyramids that share corners with two equivalent WO7 pentagonal bipyramids and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 1.93–2.13 Å. In the tenth W site, W is bonded to seven O atoms to form WO7 pentagonal bipyramids that share corners with two equivalent WO7 pentagonal bipyramids and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 1.93–2.12 Å. In the eleventh W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–38°. There are a spread of W–O bond distances ranging from 1.93–2.09 Å. In the twelfth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–36°. There are a spread of W–O bond distances ranging from 1.93–2.12 Å. In the thirteenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of W–O bond distances ranging from 1.87–2.04 Å. In the fourteenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–26°. There are a spread of W–O bond distances ranging from 1.83–2.11 Å. In the fifteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–38°. There are a spread of W–O bond distances ranging from 1.85–2.07 Å. In the sixteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 6–38°. There are a spread of W–O bond distances ranging from 1.84–2.10 Å. In the seventeenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra, an edgeedge with one WO6 octahedra, and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–49°. There are a spread of W–O bond distances ranging from 1.93–2.08 Å. In the eighteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra, an edgeedge with one WO6 octahedra, and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–49°. There are a spread of W–O bond distances ranging from 1.93–2.09 Å. Zn is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.26 Å. There are sixty-one inequivalent O sites. In the first O site, O is bonded in a linear geometry to two W atoms. In the second O site, O is bonded in a linear geometry to two equivalent W atoms. In the third O site, O is bonded in a linear geometry to two equivalent W atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent W atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three W atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three W atoms. In the seventh O site, O is bonded in a linear geometry to two equivalent W atoms. In the eighth O site, O is bonded in a linear geometry to two equivalent W atoms. In the ninth O site, O is bonded in a linear geometry to two equivalent W atoms. In the tenth O site, O is bonded in a linear geometry to two equivalent W atoms. In the eleventh O site, O is bonded in a linear geometry to two W atoms. In the twelfth O site, O is bonded in a linear geometry to two W atoms. In the thirteenth O site, O is bonded in a linear geometry to two W atoms. In the fourteenth O site, O is bonded in a linear geometry to two W atoms. In the fifteenth O site, O is bonded in a linear geometry to two W atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to three W atoms. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to three W atoms. In the eighteenth O site, O is bonded in a linear geometry to two equivalent W atoms. In the nineteenth O site, O is bonded in a linear geometry to two equivalent W atoms. In the twentieth O site, O is bonded in a linear geometry to two equivalent W atoms. In the twenty-first O site, O is bonded in a linear geometry to two equivalent W atoms. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to three W atoms. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to three W atoms. In the twenty-fourth O site, O is bonded in a linear geometry to two equivalent W atoms. In the twenty-fifth O site, O is bonded in a linear geometry to two equivalent W atoms. In the twenty-sixth O site, O is bonded in a T-shaped geometry to two equivalent W and one Zn atom. In the twenty-seventh O site, O is bonded in a linear geometry to two equivalent W atoms. In the twenty-eighth O site, O is bonded in a linear geometry to two equivalent W atoms. In the twenty-ninth O site, O is bonded in a linear geometry to two equivalent W atoms. In the thirtieth O site, O is bonded in a linear geometry to two equivalent W atoms. In the thirty-first O site, O is bonded in a linear geometry to two equivalent W atoms. In the thirty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to three W atoms. In the thirty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to three W atoms. In the thirty-fourth O site, O is bonded in a linear geometry to two W atoms. In the thirty-fifth O site, O is bonded in a linear geometry to two W atoms. In the thirty-sixth O site, O is bonded in a linear geometry to two W atoms. In the thirty-seventh O site, O is bonded in a distorted T-shaped geometry to two W and one Zn atom. In the thirty-eighth O site, O is bonded in a linear geometry to two equivalent W atoms. In the thirty-ninth O site, O is bonded in a linear geometry to two equivalent W atoms. In the fortieth O site, O is bonded in a linear geometry to two equivalent W atoms. In the forty-first O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the forty-second O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the forty-third O site, O is bonded in a linear geometry to two W atoms. In the forty-fourth O site, O is bonded in a linear geometry to two W atoms. In the forty-fifth O site, O is bonded in a linear geometry to two equivalent W atoms. In the forty-sixth O site, O is bonded in a linear geometry to two equivalent W atoms. In the forty-seventh O site, O is bonded in a linear geometry to two equivalent W atoms. In the forty-eighth O site, O is bonded in a linear geometry to two equivalent W atoms. In the forty-ninth O site, O is bonded in a linear geometry to two equivalent W atoms. In the fiftieth O site, O is bonded in a distorted trigonal planar geometry to three W atoms. In the fifty-first O site, O is bonded in a distorted trigonal planar geometry to three W atoms. In the fifty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to three W atoms. In the fifty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to three W atoms. In the fifty-fourth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the fifty-fifth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the fifty-sixth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the fifty-seventh O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the fifty-eighth O site, O is bonded in a linear geometry to two equivalent W atoms. In the fifty-ninth O site, O is bonded in a linear geometry to two equivalent W atoms. In the sixtieth O site, O is bonded in a T-shaped geometry to two equivalent W and one Zn atom. In the sixty-first O site, O is bonded in a linear geometry to two W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(WO2)2 by Materials Project

Zn(WO2)2 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four WO4 trigonal pyramids, edges with three WO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of W–O bond distances ranging from 2.17–2.23 Å. In the second W3+ site, W3+ is bonded to four O2- atoms to form WO4 trigonal pyramids that share corners with six WO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–65°. There are a spread of W–O bond distances ranging from 2.03–2.29 Å. In the third W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent ZnO4 tetrahedra, corners with three equivalent WO4 trigonal pyramids, edges with two ZnO6 octahedra, and edges with four WO6 octahedra. There are a spread of W–O bond distances ranging from 2.11–2.21 Å. In the fourth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four WO4 trigonal pyramids, edges with three WO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of W–O bond distances ranging from 2.07–2.19 Å. In the fifth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO4 trigonal pyramids, edges with two equivalent WO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of W–O bond distances ranging from 2.12–2.22 Å. In the sixth W3+ site, W3+ is bonded in a trigonal planar geometry to three O2- atoms. There are two shorter (2.00 Å) and one longer (2.04 Å) W–O bond lengths. In the seventh W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO4 trigonal pyramids, edges with two equivalent WO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of W–O bond distances ranging from 2.12–2.24 Å. In the eighth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, edges with three WO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of W–O bond distances ranging from 2.14–2.22 Å. In the ninth W3+ site, W3+ is bonded to four O2- atoms to form WO4 trigonal pyramids that share corners with six WO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–69°. There are a spread of W–O bond distances ranging from 2.00–2.48 Å. In the tenth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, edges with three WO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of W–O bond distances ranging from 2.14–2.24 Å. In the eleventh W3+ site, W3+ is bonded in a trigonal planar geometry to three O2- atoms. All W–O bond lengths are 2.02 Å. In the twelfth W3+ site, W3+ is bonded to four O2- atoms to form WO4 trigonal pyramids that share corners with three ZnO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–72°. There are a spread of W–O bond distances ranging from 2.07–2.38 Å. There are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Zn–O bond distances ranging from 2.04–2.16 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six WO4 trigonal pyramids, edges with two ZnO6 octahedra, and edges with four WO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.29 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four WO4 trigonal pyramids, an edgeedge with one ZnO6 octahedra, and edges with five WO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.29 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share edges with two ZnO6 octahedra and edges with four WO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.22 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three WO4 trigonal pyramids, edges with two ZnO6 octahedra, and edges with four WO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.03–2.27 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, an edgeedge with one ZnO6 octahedra, and edges with five WO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.36 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two W3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three W3+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two W3+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three W3+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two W3+ and two Zn2+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three W3+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two W3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two W3+ and two Zn2+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two W3+ and two Zn2+ atoms. In the tenth O2- site, O2- is bonded to three W3+ and one Zn2+ atom to form distorted corner-sharing OZnW3 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three W3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two W3+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two W3+ and two Zn2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to three W3+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two W3+ and two Zn2+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two W3+ and two Zn2+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two W3+ and two Zn2+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three W3+ and one Zn2+ atom. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three W3+ and one Zn2+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two W3+ and two Zn2+ atoms. In the twenty-first O2- site, O2- is bonded to four W3+ atoms to form distorted corner-sharing OW4 tetrahedra. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three W3+ and one Zn2+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two W3+ and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three W3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(WO2)2 by Materials Project

Zn(WO2)2 is Ilmenite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO4 tetrahedra, corners with three ZnO4 tetrahedra, a cornercorner with one WO4 trigonal pyramid, edges with two equivalent ZnO6 octahedra, and edges with four WO6 octahedra. There are a spread of W–O bond distances ranging from 2.15–2.23 Å. In the second W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent WO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four WO6 octahedra. There are two shorter (2.16 Å) and four longer (2.18 Å) W–O bond lengths. In the third W3+ site, W3+ is bonded to four O2- atoms to form distorted WO4 trigonal pyramids that share corners with six WO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–80°. There are a spread of W–O bond distances ranging from 2.00–2.48 Å. In the fourth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one WO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, corners with three WO4 trigonal pyramids, edges with three WO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of W–O bond distances ranging from 2.12–2.20 Å. In the fifth W3+ site, W3+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 51–73°. There are a spread of W–O bond distances ranging from 2.04–2.29 Å. In the sixth W3+ site, W3+ is bonded in a trigonal planar geometry to three O2- atoms. There are two shorter (2.02 Å) and one longer (2.10 Å) W–O bond lengths. In the seventh W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO4 trigonal pyramids, edges with two equivalent WO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of W–O bond distances ranging from 2.11–2.23 Å. In the eighth W3+ site, W3+ is bonded to four O2- atoms to form WO4 trigonal pyramids that share corners with six WO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–82°. There are a spread of W–O bond distances ranging from 2.01–2.51 Å. In the ninth W3+ site, W3+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, edges with three WO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of W–O bond distances ranging from 2.11–2.35 Å. In the tenth W3+ site, W3+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are two shorter (2.02 Å) and one longer (2.04 Å) W–O bond lengths. In the eleventh W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent ZnO4 tetrahedra, corners with three equivalent WO4 trigonal pyramids, edges with two ZnO6 octahedra, and edges with four WO6 octahedra. There are a spread of W–O bond distances ranging from 2.11–2.20 Å. In the twelfth W3+ site, W3+ is bonded to four O2- atoms to form WO4 trigonal pyramids that share corners with three ZnO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 35–76°. There are a spread of W–O bond distances ranging from 2.02–2.32 Å. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Zn–O bond distances ranging from 2.02–2.06 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent WO4 tetrahedra, corners with three ZnO4 tetrahedra, a cornercorner with one WO4 trigonal pyramid, and edges with six WO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.23 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Zn–O bond distances ranging from 2.00–2.09 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one WO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, corners with three WO4 trigonal pyramids, an edgeedge with one ZnO6 octahedra, and edges with five WO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.27 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with three WO4 trigonal pyramids, edges with two ZnO6 octahedra, and edges with four equivalent WO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.14 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six WO4 trigonal pyramids, edges with two ZnO6 octahedra, and edges with four WO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.01–2.57 Å. In the seventh Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, an edgeedge with one ZnO6 octahedra, and edges with five WO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.28 Å. In the eighth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share edges with two ZnO6 octahedra and edges with four WO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.20 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two W3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent W3+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three W3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded to four W3+ atoms to form a mixture of distorted corner and edge-sharing OW4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two W3+ and two Zn2+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three W3+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three W3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded to three W3+ and one Zn2+ atom to form distorted OZnW3 trigonal pyramids that share corners with two equivalent OZnW3 trigonal pyramids and an edgeedge with one OW4 trigonal pyramid. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three W3+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded to two W3+ and two Zn2+ atoms to form distorted OZn2W2 trigonal pyramids that share a cornercorner with one OZnW3 tetrahedra, corners with six OZn2W2 trigonal pyramids, and an edgeedge with one OZn2W2 trigonal pyramid. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three W3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two W3+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent W3+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded to three W3+ and one Zn2+ atom to form distorted corner-sharing OZnW3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three W3+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded to three W3+ and one Zn2+ atom to form distorted OZnW3 tetrahedra that share a cornercorner with one OZnW3 tetrahedra, corners with six OZn2W2 trigonal pyramids, and edges with three OZnW3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to two W3+ and two Zn2+ atoms to form distorted OZn2W2 trigonal pyramids that share corners with two OZnW3 tetrahedra, corners with six OZn2W2 trigonal pyramids, edges with two OZnW3 tetrahedra, and an edgeedge with one OZn2W2 trigonal pyramid. In the eighteenth O2- site, O2- is bonded to two W3+ and two Zn2+ atoms to form distorted OZn2W2 trigonal pyramids that share corners with two OZnW3 tetrahedra, corners with six OZn2W2 trigonal pyramids, an edgeedge with one OZnW3 tetrahedra, and edges with two OZnW3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to two equivalent W3+ and two Zn2+ atoms to form distorted OZn2W2 tetrahedra that share corners with four equivalent OZnW3 trigonal pyramids, an edgeedge with one OZnW3 tetrahedra, and edges with two equivalent OZn2W2 trigonal pyramids. In the twentieth O2- site, O2- is bonded to three W3+ and one Zn2+ atom to form distorted OZnW3 trigonal pyramids that share corners with four equivalent OZn2W2 trigonal pyramids, an edgeedge with one OZnW3 tetrahedra, and edges with two equivalent OZn2W2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to three W3+ and one Zn2+ atom to form distorted OZnW3 tetrahedra that share a cornercorner with one OZnW3 tetrahedra, corners with six OZn2W2 trigonal pyramids, an edgeedge with one OZn2W2 tetrahedra, and edges with two equivalent OZn2W2 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to four W3+ atoms. In the twenty-third O2- site, O2- is bonded to three W3+ and one Zn2+ atom to form OZnW3 trigonal pyramids that share corners with three OZn2W2 tetrahedra, corners with five OZn2W2 trigonal pyramids, and an edgeedge with one OZnW3 trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent W3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(AgO2)2 by Materials Project

Zn(AgO2)2 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four AgO4 tetrahedra, edges with three AgO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.08–2.25 Å. In the second Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six AgO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Ag–O bond distances ranging from 2.18–2.27 Å. In the third Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with three equivalent AgO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.10–2.29 Å. In the fourth Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four AgO4 tetrahedra, edges with three AgO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.07–2.28 Å. In the fifth Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six AgO4 tetrahedra, edges with two equivalent AgO6 octahedra, and edges with four ZnO6 octahedra. There are two shorter (2.08 Å) and four longer (2.14 Å) Ag–O bond lengths. In the sixth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six AgO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Ag–O bond distances ranging from 2.15–2.22 Å. In the seventh Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six AgO4 tetrahedra, edges with two equivalent AgO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.08–2.15 Å. In the eighth Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five AgO4 tetrahedra, edges with three AgO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.06–2.19 Å. In the ninth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six AgO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Ag–O bond distances ranging from 2.11–2.19 Å. In the tenth Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five AgO4 tetrahedra, edges with three AgO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.05–2.19 Å. In the eleventh Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six AgO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Ag–O bond distances ranging from 2.18–2.21 Å. In the twelfth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine AgO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Ag–O bond distances ranging from 2.12–2.22 Å. There are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine AgO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Zn–O bond distances ranging from 2.00–2.09 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six AgO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.19 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four AgO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five AgO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.21 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six AgO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.19 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six AgO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.18 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five AgO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five AgO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.23 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ag3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 tetrahedra that share corners with six OZn2Ag2 tetrahedra, corners with four OZnAg3 trigonal pyramids, and an edgeedge with one OZn2Ag2 trigonal pyramid. In the third O2- site, O2- is bonded to two Ag3+ and two Zn2+ atoms to form distorted OZn2Ag2 trigonal pyramids that share corners with five OZnAg3 tetrahedra, corners with three OAg4 trigonal pyramids, and an edgeedge with one OZnAg3 tetrahedra. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ag3+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded to two Ag3+ and two Zn2+ atoms to form distorted OZn2Ag2 tetrahedra that share corners with seven OZn2Ag2 tetrahedra, corners with four OZnAg3 trigonal pyramids, an edgeedge with one OZn2Ag2 tetrahedra, and edges with two OZnAg3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ag3+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 trigonal pyramids that share corners with six OZn2Ag2 tetrahedra, corners with six OZnAg3 trigonal pyramids, edges with two OZn2Ag2 tetrahedra, and an edgeedge with one OZnAg3 trigonal pyramid. In the eighth O2- site, O2- is bonded to two Ag3+ and two Zn2+ atoms to form distorted OZn2Ag2 tetrahedra that share corners with five OZnAg3 tetrahedra, corners with four OZnAg3 trigonal pyramids, an edgeedge with one OZn2Ag2 tetrahedra, and an edgeedge with one OZnAg3 trigonal pyramid. In the ninth O2- site, O2- is bonded to two Ag3+ and two Zn2+ atoms to form distorted OZn2Ag2 tetrahedra that share corners with seven OZn2Ag2 tetrahedra, corners with four OZnAg3 trigonal pyramids, an edgeedge with one OZn2Ag2 tetrahedra, and edges with two OZnAg3 trigonal pyramids. In the tenth O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 trigonal pyramids that share corners with five OZnAg3 tetrahedra, corners with three OAg4 trigonal pyramids, and edges with two OZn2Ag2 tetrahedra. In the eleventh O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 trigonal pyramids that share corners with seven OZn2Ag2 tetrahedra, corners with four OZnAg3 trigonal pyramids, edges with two OZn2Ag2 tetrahedra, and an edgeedge with one OZnAg3 trigonal pyramid. In the twelfth O2- site, O2- is bonded to two Ag3+ and two Zn2+ atoms to form distorted OZn2Ag2 tetrahedra that share corners with five OZnAg3 tetrahedra, corners with three OZnAg3 trigonal pyramids, an edgeedge with one OZn2Ag2 tetrahedra, and an edgeedge with one OZnAg3 trigonal pyramid. In the thirteenth O2- site, O2- is bonded to two Ag3+ and two Zn2+ atoms to form distorted OZn2Ag2 tetrahedra that share corners with six OZn2Ag2 tetrahedra, corners with six OZnAg3 trigonal pyramids, an edgeedge with one OZn2Ag2 tetrahedra, and an edgeedge with one OZnAg3 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 trigonal pyramids that share corners with six OZn2Ag2 tetrahedra, corners with six OZnAg3 trigonal pyramids, edges with two OZn2Ag2 tetrahedra, and an edgeedge with one OZnAg3 trigonal pyramid. In the fifteenth O2- site, O2- is bonded to two Ag3+ and two Zn2+ atoms to form distorted OZn2Ag2 tetrahedra that share corners with six OZn2Ag2 tetrahedra, corners with six OZnAg3 trigonal pyramids, an edgeedge with one OZn2Ag2 tetrahedra, and edges with two OZnAg3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Ag3+ and two Zn2+ atoms to form distorted OZn2Ag2 tetrahedra that share corners with six OZn2Ag2 tetrahedra, corners with six OZnAg3 trigonal pyramids, an edgeedge with one OZn2Ag2 tetrahedra, and an edgeedge with one OZnAg3 trigonal pyramid. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ag3+ and two Zn2+ atoms. In the eighteenth O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 trigonal pyramids that share corners with six OZn2Ag2 tetrahedra, corners with five OZnAg3 trigonal pyramids, edges with two OZn2Ag2 tetrahedra, and an edgeedge with one OZnAg3 trigonal pyramid. In the nineteenth O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 trigonal pyramids that share corners with six OZn2Ag2 tetrahedra, corners with six OAg4 trigonal pyramids, and edges with two OZn2Ag2 tetrahedra. In the twentieth O2- site, O2- is bonded to two Ag3+ and two Zn2+ atoms to form distorted OZn2Ag2 tetrahedra that share corners with six OZn2Ag2 tetrahedra, corners with six OZnAg3 trigonal pyramids, an edgeedge with one OZn2Ag2 tetrahedra, and edges with two OZnAg3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to four Ag3+ atoms to form distorted OAg4 trigonal pyramids that share corners with four OZn2Ag2 tetrahedra, corners with four OZnAg3 trigonal pyramids, edges with two OZnAg3 tetrahedra, and an edgeedge with one OZnAg3 trigonal pyramid. In the twenty-second O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 tetrahedra that share corners with four OZn2Ag2 tetrahedra, corners with four OZnAg3 trigonal pyramids, an edgeedge with one OZnAg3 tetrahedra, and edges with two OZnAg3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 trigonal pyramids that share corners with six OZn2Ag2 tetrahedra, corners with three OZnAg3 trigonal pyramids, edges with two OZnAg3 tetrahedra, and an edgeedge with one OAg4 trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 tetrahedra that share corners with four OZn2Ag2 tetrahedra, corners with four OZnAg3 trigonal pyramids, an edgeedge with one OZnAg3 tetrahedra, and edges with two OZnAg3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(AgO2)2 by Materials Project

Zn(AgO2)2 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with three AgO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.10–2.26 Å. In the second Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with three equivalent AgO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.10–2.27 Å. In the third Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six AgO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Ag–O bond distances ranging from 2.19–2.26 Å. In the fourth Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four AgO4 tetrahedra, edges with three AgO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.08–2.29 Å. In the fifth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine AgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Ag–O bond distances ranging from 2.09–2.21 Å. In the sixth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six AgO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Ag–O bond distances ranging from 2.17–2.20 Å. In the seventh Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six AgO4 tetrahedra, edges with two equivalent AgO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.08–2.15 Å. In the eighth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six AgO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Ag–O bond distances ranging from 2.11–2.18 Å. In the ninth Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five AgO4 tetrahedra, edges with three AgO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.07–2.20 Å. In the tenth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six AgO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Ag–O bond distances ranging from 2.16–2.20 Å. In the eleventh Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with three equivalent AgO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.11–2.32 Å. In the twelfth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine AgO6 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are one shorter (2.13 Å) and three longer (2.21 Å) Ag–O bond lengths. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine AgO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Zn–O bond distances ranging from 1.99–2.07 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three AgO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six AgO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.15–2.17 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine AgO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Zn–O bond distances ranging from 2.00–2.07 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four AgO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five AgO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.23 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six AgO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four equivalent AgO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.18 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six AgO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.20 Å. In the seventh Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five AgO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five AgO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.23 Å. In the eighth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six AgO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.20 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ag3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ag3+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ag3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded to four Ag3+ atoms to form a mixture of distorted corner and edge-sharing OAg4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ag3+ and two Zn2+ atoms. In the sixth O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 tetrahedra that share a cornercorner with one OZnAg3 tetrahedra, corners with two OZnAg3 trigonal pyramids, edges with two OZnAg3 tetrahedra, and an edgeedge with one OAg4 trigonal pyramid. In the seventh O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 tetrahedra that share corners with six OZn2Ag2 tetrahedra and corners with four OZnAg3 trigonal pyramids. In the eighth O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 tetrahedra that share corners with two equivalent OZnAg3 tetrahedra, a cornercorner with one OAg4 trigonal pyramid, edges with two equivalent OZnAg3 tetrahedra, and an edgeedge with one OAg4 trigonal pyramid. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ag3+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded to two Ag3+ and two Zn2+ atoms to form distorted OZn2Ag2 tetrahedra that share corners with seven OZn2Ag2 tetrahedra, corners with four OZnAg3 trigonal pyramids, an edgeedge with one OZn2Ag2 tetrahedra, and edges with two OZnAg3 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ag3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded to two Ag3+ and two Zn2+ atoms to form distorted OZn2Ag2 tetrahedra that share corners with five OZnAg3 tetrahedra, corners with two OZnAg3 trigonal pyramids, an edgeedge with one OZn2Ag2 tetrahedra, and an edgeedge with one OZnAg3 trigonal pyramid. In the thirteenth O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 trigonal pyramids that share corners with six OZn2Ag2 tetrahedra, corners with six OZnAg3 trigonal pyramids, edges with two equivalent OZn2Ag2 tetrahedra, and an edgeedge with one OZnAg3 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 trigonal pyramids that share corners with five OZnAg3 tetrahedra, a cornercorner with one OAg4 trigonal pyramid, and edges with two equivalent OZn2Ag2 tetrahedra. In the fifteenth O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 trigonal pyramids that share corners with seven OZn2Ag2 tetrahedra, corners with four OZnAg3 trigonal pyramids, edges with two equivalent OZn2Ag2 tetrahedra, and an edgeedge with one OZnAg3 trigonal pyramid. In the sixteenth O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 trigonal pyramids that share corners with six OZn2Ag2 tetrahedra, corners with six OZnAg3 trigonal pyramids, edges with two equivalent OZn2Ag2 tetrahedra, and an edgeedge with one OZnAg3 trigonal pyramid. In the seventeenth O2- site, O2- is bonded to two Ag3+ and two Zn2+ atoms to form distorted OZn2Ag2 tetrahedra that share corners with six OZn2Ag2 tetrahedra, corners with six OZnAg3 trigonal pyramids, an edgeedge with one OZn2Ag2 tetrahedra, and an edgeedge with one OZnAg3 trigonal pyramid. In the eighteenth O2- site, O2- is bonded to two Ag3+ and two Zn2+ atoms to form distorted OZn2Ag2 tetrahedra that share corners with six OZn2Ag2 tetrahedra, corners with six OZnAg3 trigonal pyramids, an edgeedge with one OZn2Ag2 tetrahedra, and edges with two OZnAg3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ag3+ and two Zn2+ atoms. In the twentieth O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 trigonal pyramids that share corners with six OZn2Ag2 tetrahedra, corners with five OZnAg3 trigonal pyramids, edges with two equivalent OZn2Ag2 tetrahedra, and an edgeedge with one OZnAg3 trigonal pyramid. In the twenty-first O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 trigonal pyramids that share corners with six OZn2Ag2 tetrahedra, corners with six OZnAg3 trigonal pyramids, and edges with two equivalent OZn2Ag2 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Ag3+ atoms to form distorted OAg4 trigonal pyramids that share corners with five OZn2Ag2 tetrahedra, corners with two equivalent OZnAg3 trigonal pyramids, edges with two equivalent OZnAg3 tetrahedra, and an edgeedge with one OZnAg3 trigonal pyramid. In the twenty-third O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 tetrahedra that share corners with five OZn2Ag2 tetrahedra, corners with two OZnAg3 trigonal pyramids, an edgeedge with one OZnAg3 tetrahedra, and edges with two OAg4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to three Ag3+ and one Zn2+ atom to form distorted OZnAg3 trigonal pyramids that share corners with six OZn2Ag2 tetrahedra, corners with three OZnAg3 trigonal pyramids, edges with two equivalent OZnAg3 tetrahedra, and an edgeedge with one OAg4 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(MoO2)2 by Materials Project

Zn(MoO2)2 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three MoO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.14–2.19 Å. In the second Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent MoO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.15–2.19 Å. In the third Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six MoO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–65°. There are a spread of Mo–O bond distances ranging from 2.09–2.12 Å. In the fourth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four MoO4 tetrahedra, edges with three MoO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.14–2.19 Å. In the fifth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are three shorter (2.09 Å) and one longer (2.12 Å) Mo–O bond lengths. In the sixth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six MoO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–67°. There are three shorter (2.10 Å) and one longer (2.11 Å) Mo–O bond lengths. In the seventh Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO4 tetrahedra, edges with two equivalent MoO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.15–2.18 Å. In the eighth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six MoO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–65°. There are a spread of Mo–O bond distances ranging from 2.08–2.14 Å. In the ninth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five MoO4 tetrahedra, edges with three MoO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.15–2.19 Å. In the tenth Mo3+ site, Mo3+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share corners with six MoO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–67°. There are a spread of Mo–O bond distances ranging from 2.09–2.13 Å. In the eleventh Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent MoO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.15–2.19 Å. In the twelfth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are three shorter (2.09 Å) and one longer (2.13 Å) Mo–O bond lengths. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Zn–O bond distances ranging from 2.05–2.09 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three MoO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six MoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.14–2.21 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Zn–O bond distances ranging from 2.05–2.10 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four MoO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five MoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.14–2.18 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four equivalent MoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.14–2.21 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.14–2.20 Å. In the seventh Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five MoO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five MoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.13–2.21 Å. In the eighth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.15–2.23 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mo3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mo3+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Mo3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mo3+ and two Zn2+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mo3+ and two Zn2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mo3+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mo3+ and two Zn2+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mo3+ and two Zn2+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mo3+ and two Zn2+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Mo3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗