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Title: Materials Data on Ni3O4 by Materials Project

Abstract

Ni3O4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ 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 9–14°. There are two shorter (2.06 Å) and four longer (2.07 Å) Ni–O bond lengths. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There is two shorter (1.88 Å) and four longer (1.89 Å) Ni–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ni+2.67+ atoms to form a mixture of edge and corner-sharing ONi5 square pyramids. In the second O2- site, O2- is bonded in a see-saw-like geometry to four Ni+2.67+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-656887
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ni3O4; Ni-O
OSTI Identifier:
1268317
DOI:
10.17188/1268317

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ni3O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268317.
Persson, Kristin, & Project, Materials. Materials Data on Ni3O4 by Materials Project. United States. doi:10.17188/1268317.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ni3O4 by Materials Project". United States. doi:10.17188/1268317. https://www.osti.gov/servlets/purl/1268317. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1268317,
title = {Materials Data on Ni3O4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ni3O4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ 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 9–14°. There are two shorter (2.06 Å) and four longer (2.07 Å) Ni–O bond lengths. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There is two shorter (1.88 Å) and four longer (1.89 Å) Ni–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ni+2.67+ atoms to form a mixture of edge and corner-sharing ONi5 square pyramids. In the second O2- site, O2- is bonded in a see-saw-like geometry to four Ni+2.67+ atoms.},
doi = {10.17188/1268317},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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