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.