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Title: Materials Data on Ni15O16 by Materials Project

Abstract

Ni15O16 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Ni+2.13+ sites. In the first 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 2°. All Ni–O bond lengths are 2.10 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 2–8°. All Ni–O bond lengths are 2.10 Å. In the third 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 2–8°. There are a spread of Ni–O bond distances ranging from 2.06–2.15 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 three shorter (1.99 Å) and three longer (2.11 Å) Ni–O bond lengths. In the fifth Ni+2.13+ site, Ni+2.13+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. Themore » corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 2.09 Å. There are four 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 ONi5 square pyramids, edges with ten ONi6 octahedra, and edges with two equivalent ONi5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second 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 six equivalent ONi5 square pyramids, edges with six ONi6 octahedra, and edges with two equivalent ONi5 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. In the third O2- site, O2- is bonded to six Ni+2.13+ atoms to form ONi6 octahedra that share corners with six ONi6 octahedra, edges with three equivalent ONi6 octahedra, and edges with nine equivalent ONi5 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O2- site, O2- is bonded to six Ni+2.13+ atoms to form ONi6 octahedra that share corners with six ONi6 octahedra, edges with nine equivalent ONi6 octahedra, and edges with three equivalent ONi5 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°.« less

Authors:
Publication Date:
Other Number(s):
mp-1100319
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ni15O16; Ni-O
OSTI Identifier:
1711980
DOI:
https://doi.org/10.17188/1711980

Citation Formats

The Materials Project. Materials Data on Ni15O16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1711980.
The Materials Project. Materials Data on Ni15O16 by Materials Project. United States. doi:https://doi.org/10.17188/1711980
The Materials Project. 2020. "Materials Data on Ni15O16 by Materials Project". United States. doi:https://doi.org/10.17188/1711980. https://www.osti.gov/servlets/purl/1711980. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1711980,
title = {Materials Data on Ni15O16 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni15O16 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Ni+2.13+ sites. In the first 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 2°. All Ni–O bond lengths are 2.10 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 2–8°. All Ni–O bond lengths are 2.10 Å. In the third 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 2–8°. There are a spread of Ni–O bond distances ranging from 2.06–2.15 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 three shorter (1.99 Å) and three longer (2.11 Å) Ni–O bond lengths. In the fifth Ni+2.13+ site, Ni+2.13+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 2.09 Å. There are four 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 ONi5 square pyramids, edges with ten ONi6 octahedra, and edges with two equivalent ONi5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second 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 six equivalent ONi5 square pyramids, edges with six ONi6 octahedra, and edges with two equivalent ONi5 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. In the third O2- site, O2- is bonded to six Ni+2.13+ atoms to form ONi6 octahedra that share corners with six ONi6 octahedra, edges with three equivalent ONi6 octahedra, and edges with nine equivalent ONi5 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O2- site, O2- is bonded to six Ni+2.13+ atoms to form ONi6 octahedra that share corners with six ONi6 octahedra, edges with nine equivalent ONi6 octahedra, and edges with three equivalent ONi5 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°.},
doi = {10.17188/1711980},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}