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.