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Title: Materials Data on Co5NiO12 by Materials Project

Abstract

Co2NiO6(Lix0CoO2)3 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Co2NiO6 sheet oriented in the (0, 0, 1) direction and one Lix0CoO2 sheet oriented in the (0, 0, 1) direction. In the Co2NiO6 sheet, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with three equivalent CoO6 octahedra and edges with three equivalent NiO6 octahedra. All Co–O bond lengths are 1.89 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with six equivalent CoO6 octahedra. All Ni–O bond lengths are 1.88 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Co4+ and one Ni4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co4+ and one Ni4+ atom. In the Lix0CoO2 sheet, there are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six equivalent O2- atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.89 Å. In the second Co4+ site, Co4+ is bonded to six equivalent O2- atoms tomore » form edge-sharing CoO6 octahedra. There is two shorter (1.88 Å) and four longer (1.89 Å) Co–O bond length. O2- is bonded in a 3-coordinate geometry to three Co4+ atoms.« less

Publication Date:
Other Number(s):
mp-773511
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; Co5NiO12; Co-Ni-O
OSTI Identifier:
1301924
DOI:
10.17188/1301924

Citation Formats

The Materials Project. Materials Data on Co5NiO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301924.
The Materials Project. Materials Data on Co5NiO12 by Materials Project. United States. doi:10.17188/1301924.
The Materials Project. 2020. "Materials Data on Co5NiO12 by Materials Project". United States. doi:10.17188/1301924. https://www.osti.gov/servlets/purl/1301924. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1301924,
title = {Materials Data on Co5NiO12 by Materials Project},
author = {The Materials Project},
abstractNote = {Co2NiO6(Lix0CoO2)3 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Co2NiO6 sheet oriented in the (0, 0, 1) direction and one Lix0CoO2 sheet oriented in the (0, 0, 1) direction. In the Co2NiO6 sheet, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with three equivalent CoO6 octahedra and edges with three equivalent NiO6 octahedra. All Co–O bond lengths are 1.89 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with six equivalent CoO6 octahedra. All Ni–O bond lengths are 1.88 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Co4+ and one Ni4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co4+ and one Ni4+ atom. In the Lix0CoO2 sheet, there are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six equivalent O2- atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.89 Å. In the second Co4+ site, Co4+ is bonded to six equivalent O2- atoms to form edge-sharing CoO6 octahedra. There is two shorter (1.88 Å) and four longer (1.89 Å) Co–O bond length. O2- is bonded in a 3-coordinate geometry to three Co4+ atoms.},
doi = {10.17188/1301924},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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