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Title: Materials Data on Co3NiO8 by Materials Project

Abstract

Co3NiO8 is beta Vanadium nitride-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Co–O bond distances ranging from 1.84–1.90 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent CoO6 octahedra and edges with three equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is three shorter (1.87 Å) and three longer (1.92 Å) Ni–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co4+ and one Ni4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Co4+ and one Ni4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Co4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Co4+ atoms.

Publication Date:
Other Number(s):
mp-773140
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; Co3NiO8; Co-Ni-O
OSTI Identifier:
1301613
DOI:
10.17188/1301613

Citation Formats

The Materials Project. Materials Data on Co3NiO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301613.
The Materials Project. Materials Data on Co3NiO8 by Materials Project. United States. doi:10.17188/1301613.
The Materials Project. 2020. "Materials Data on Co3NiO8 by Materials Project". United States. doi:10.17188/1301613. https://www.osti.gov/servlets/purl/1301613. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1301613,
title = {Materials Data on Co3NiO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Co3NiO8 is beta Vanadium nitride-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Co–O bond distances ranging from 1.84–1.90 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent CoO6 octahedra and edges with three equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is three shorter (1.87 Å) and three longer (1.92 Å) Ni–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co4+ and one Ni4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Co4+ and one Ni4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Co4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Co4+ atoms.},
doi = {10.17188/1301613},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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