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DOE OSTI2020

Materials Data on ZnNi2O5 by Materials Project

Ni2ZnO5 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Ni2ZnO5 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.96–2.02 Å. In the second Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are four shorter (1.97 Å) and one longer (2.03 Å) Ni–O bond lengths. Zn2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.96–2.11 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ni4+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Ni4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Ni4+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one O2- atom. The O–O bond length is 1.33 Å. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one O2- atom.

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(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 ZnNiO2 by Materials Project

NiZnO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.89–2.03 Å. In the second Ni2+ site, Ni2+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share corners with four equivalent ZnO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, an edgeedge with one ZnO4 tetrahedra, edges with two equivalent NiO5 trigonal bipyramids, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.02–2.17 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with four equivalent ZnO4 tetrahedra, corners with two equivalent NiO5 trigonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one NiO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.07–2.15 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four equivalent NiO5 trigonal bipyramids, corners with four equivalent ZnO5 trigonal bipyramids, and an edgeedge with one NiO5 trigonal bipyramid. There is one shorter (1.96 Å) and three longer (2.00 Å) Zn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ni2+ and one Zn2+ atom to form distorted OZnNi3 tetrahedra that share corners with two equivalent OZnNi3 tetrahedra, corners with four equivalent OZn3Ni2 trigonal bipyramids, and an edgeedge with one OZn3Ni2 trigonal bipyramid. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ni2+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded to two equivalent Ni2+ and three Zn2+ atoms to form distorted OZn3Ni2 trigonal bipyramids that share corners with four equivalent OZnNi3 tetrahedra, an edgeedge with one OZnNi3 tetrahedra, and edges with two equivalent OZn3Ni2 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ni2+ and three Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2Ni3O8 by Materials Project

Ni3Zn2O8 is Marcasite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There is two shorter (1.88 Å) and four longer (1.89 Å) Ni–O bond length. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–1.90 Å. Zn2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ and one Zn2+ atom. In the third O2- site, O2- is bonded to two Ni4+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Ni2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnNiO3 by Materials Project

NiZnO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There is four shorter (1.93 Å) and two longer (1.98 Å) Ni–O bond length. Zn2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.03–2.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ni4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Ni2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni4+ and three 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(NiO2)2 by Materials Project

Zn(NiO2)2 is Sylvanite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three NiO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.78–2.21 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form distorted 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 1.69–2.22 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with three NiO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.73–2.35 Å. In the fourth 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 43–68°. There are a spread of Ni–O bond distances ranging from 1.78–2.11 Å. In the fifth 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 1.75–2.22 Å. In the sixth 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 45–70°. There are a spread of Ni–O bond distances ranging from 1.81–2.12 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 44–66°. There are a spread of Ni–O bond distances ranging from 1.72–2.05 Å. In the eighth Ni3+ site, Ni3+ is bonded to six O2- atoms to form distorted 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 1.77–2.28 Å. In the ninth Ni3+ site, Ni3+ is bonded to six O2- atoms to form distorted 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 1.75–2.29 Å. In the tenth 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 44–69°. There are a spread of Ni–O bond distances ranging from 1.77–2.10 Å. In the eleventh Ni3+ site, Ni3+ is bonded to six O2- atoms to form distorted 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 1.76–2.22 Å. In the twelfth Ni3+ site, Ni3+ is bonded to six O2- atoms to form distorted 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 1.72–2.36 Å. In the thirteenth 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 1.82–2.19 Å. In the fourteenth 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 45–68°. There are a spread of Ni–O bond distances ranging from 1.78–2.11 Å. In the fifteenth Ni3+ site, Ni3+ is bonded to six O2- atoms to form distorted 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 1.70–2.20 Å. In the sixteenth 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 46–71°. There are a spread of Ni–O bond distances ranging from 1.81–2.11 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 NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–69°. There are a spread of Zn–O bond distances ranging from 1.82–2.15 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with three NiO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six NiO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.85–2.35 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 NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–71°. There are a spread of Zn–O bond distances ranging from 1.83–2.14 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted 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 1.85–2.31 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 NiO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.83–2.28 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted 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 1.80–2.35 Å. In the seventh Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted 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 1.86–2.36 Å. In the eighth Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted 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 1.81–2.35 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ni3+ and two Zn2+ atoms to form distorted corner-sharing OZn2Ni2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ni3+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ni3+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ni3+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Ni3+ atoms. In the sixth O2- site, O2- is bonded to two Ni3+ and two Zn2+ atoms to form distorted corner-sharing OZn2Ni2 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ni3+ and one Zn2+ atom. 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 4-coordinate geometry to two Ni3+ and two Zn2+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ni3+ and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded to three Ni3+ and one Zn2+ atom to form distorted corner-sharing OZnNi3 tetrahedra. In the thirteenth O2- site, O2- is bonded to two Ni3+ and two Zn2+ atoms to form distorted corner-sharing OZn2Ni2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ni3+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ni3+ and two Zn2+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ni3+ and two Zn2+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ni3+ and one Zn2+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ni3+ and one Zn2+ atom. In the twentieth O2- site, O2- is bonded to two Ni3+ and two Zn2+ atoms to form distorted corner-sharing OZn2Ni2 tetrahedra. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Ni3+ and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Ni3+ and two Zn2+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ni3+ and two Zn2+ atoms. In the twenty-fourth O2- site, O2- is bonded to two Ni3+ and two Zn2+ atoms to form distorted corner-sharing OZn2Ni2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ni3+ and two Zn2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ni3+ and two Zn2+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Ni3+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to three Ni3+ and one Zn2+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Ni3+ and one Zn2+ atom. In the thirty-second O2- site, O2- is bonded to three Ni3+ and one Zn2+ atom to form distorted corner-sharing OZnNi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(NiO2)4 by Materials Project

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

36 MATERIALS SCIENCE↗