DOI: 10.17188/1318617
title: Materials Data on ZnNiO2 by Materials Project

description: NiZnO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ni–O bond distances ranging from 1.94–2.49 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four ZnO5 trigonal bipyramids, edges with four NiO6 octahedra, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.04–2.38 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four ZnO5 trigonal bipyramids, edges with four NiO6 octahedra, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.03–2.39 Å. In the fourth Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ni–O bond distances ranging from 1.94–2.45 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with four NiO6 octahedra, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Zn–O bond distances ranging from 1.96–2.31 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with four NiO6 octahedra, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Zn–O bond distances ranging from 1.96–2.33 Å. In the third Zn2+ site, Zn2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.93–2.09 Å. In the fourth Zn2+ site, Zn2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.93–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ni2+ and one Zn2+ atom to form OZnNi3 tetrahedra that share corners with two equivalent OZnNi3 tetrahedra and corners with four OZn2Ni3 trigonal bipyramids. In the second O2- site, O2- is bonded to three Ni2+ and two equivalent Zn2+ atoms to form distorted OZn2Ni3 trigonal bipyramids that share corners with four OZnNi3 tetrahedra and edges with two equivalent OZn2Ni3 trigonal bipyramids. In the third O2- site, O2- is bonded to three Ni2+ and two equivalent Zn2+ atoms to form distorted OZn2Ni3 trigonal bipyramids that share corners with four OZnNi3 tetrahedra and edges with two equivalent OZn2Ni3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Ni2+ and one Zn2+ atom to form OZnNi3 tetrahedra that share corners with two equivalent OZnNi3 tetrahedra and corners with four OZn2Ni3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ni2+ and three Zn2+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Ni2+ and three Zn2+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ni2+ and three Zn2+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three Ni2+ and three Zn2+ atoms.