DOI: 10.17188/1321464
title: Materials Data on NiO2 by Materials Project

description: NiO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO4 tetrahedra and edges with five NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.84–1.92 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. All Ni–O bond lengths are 1.88 Å. In the third Ni4+ site, Ni4+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There is five shorter (1.88 Å) and one longer (1.89 Å) Ni–O bond length. In the fourth Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO4 tetrahedra and edges with five NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.84–1.92 Å. In the fifth Ni4+ site, Ni4+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. All Ni–O bond lengths are 1.88 Å. In the sixth Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO4 tetrahedra and edges with five NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.84–1.92 Å. In the seventh Ni4+ site, Ni4+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. All Ni–O bond lengths are 1.88 Å. In the eighth Ni4+ site, Ni4+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. All Ni–O bond lengths are 1.88 Å. In the ninth Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO4 tetrahedra and edges with five NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–1.89 Å. In the tenth Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO4 tetrahedra and edges with five NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–1.89 Å. In the eleventh Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO4 tetrahedra and edges with five NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–1.89 Å. In the twelfth Ni4+ site, Ni4+ is bonded to four O2- atoms to form corner-sharing NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is three shorter (1.87 Å) and one longer (2.01 Å) Ni–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Ni4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Ni4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ni4+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two Ni4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Ni4+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ni4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ni4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to three Ni4+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to three Ni4+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to three Ni4+ atoms.