Materials Data on Ni15O16 by Materials Project
Ni15O16 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Ni+2.13+ sites. In the first Ni+2.13+ site, Ni+2.13+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with three equivalent NiO4 trigonal pyramids, and edges with ten NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ni–O bond distances ranging from 1.95–2.17 Å. In the second Ni+2.13+ site, Ni+2.13+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are four shorter (2.08 Å) and two longer (2.12 Å) Ni–O bond lengths. In the third Ni+2.13+ site, Ni+2.13+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with three equivalent NiO4 trigonal pyramids, and edges with ten NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ni–O bond distances ranging from 1.95–2.18 Å. In the fourth Ni+2.13+ site, Ni+2.13+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.09 Å) and two longer (2.10 Å) Ni–O bond lengths. In the fifth Ni+2.13+ site, Ni+2.13+ is bonded to four O2- atoms to form a mixture of distorted face and corner-sharing NiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 50–72°. There are a spread of Ni–O bond distances ranging from 1.88–2.04 Å. In the sixth Ni+2.13+ site, Ni+2.13+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are four shorter (2.08 Å) and two longer (2.13 Å) Ni–O bond lengths. In the seventh Ni+2.13+ site, Ni+2.13+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, edges with nine NiO6 octahedra, and a faceface with one NiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ni–O bond distances ranging from 2.06–2.17 Å. In the eighth Ni+2.13+ site, Ni+2.13+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra, corners with six equivalent NiO4 trigonal pyramids, and edges with six NiO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are four shorter (2.18 Å) and two longer (2.19 Å) Ni–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to six Ni+2.13+ atoms to form ONi6 octahedra that share corners with three equivalent ONi6 octahedra, corners with three equivalent ONi4 tetrahedra, edges with nine ONi6 octahedra, and edges with three ONi5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to six Ni+2.13+ atoms to form ONi6 octahedra that share corners with three equivalent ONi6 octahedra, corners with three equivalent ONi5 square pyramids, edges with nine ONi6 octahedra, edges with two ONi5 square pyramids, and an edgeedge with one ONi4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to five Ni+2.13+ atoms to form ONi5 square pyramids that share corners with three equivalent ONi6 octahedra, corners with three ONi5 square pyramids, corners with three equivalent ONi4 tetrahedra, edges with three ONi6 octahedra, and edges with four equivalent ONi5 square pyramids. The corner-sharing octahedra tilt angles range from 3–4°. In the fourth O2- site, O2- is bonded to six Ni+2.13+ atoms to form ONi6 octahedra that share corners with three equivalent ONi6 octahedra, corners with three equivalent ONi5 square pyramids, edges with nine ONi6 octahedra, edges with two equivalent ONi5 square pyramids, and an edgeedge with one ONi4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to four Ni+2.13+ atoms to form ONi4 tetrahedra that share corners with three equivalent ONi6 octahedra, corners with nine ONi5 square pyramids, and edges with three ONi6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the sixth O2- site, O2- is bonded to five Ni+2.13+ atoms to form ONi5 square pyramids that share corners with three equivalent ONi6 octahedra, corners with three ONi5 square pyramids, corners with three equivalent ONi4 tetrahedra, edges with three ONi6 octahedra, and edges with four ONi5 square pyramids. The corner-sharing octahedra tilt angles range from 3–4°.