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Title: Materials Data on Mn3CoO8 by Materials Project

Abstract

Mn3CoO8 is beta Vanadium nitride-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is two shorter (1.91 Å) and four longer (1.94 Å) Mn–O bond length. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent MnO6 octahedra and edges with three equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Co–O bond lengths are 1.90 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn4+ and one Co4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Mn4+ and one Co4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn4+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-773167
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; Mn3CoO8; Co-Mn-O
OSTI Identifier:
1301626
DOI:
10.17188/1301626

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Mn3CoO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301626.
Persson, Kristin, & Project, Materials. Materials Data on Mn3CoO8 by Materials Project. United States. doi:10.17188/1301626.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Mn3CoO8 by Materials Project". United States. doi:10.17188/1301626. https://www.osti.gov/servlets/purl/1301626. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1301626,
title = {Materials Data on Mn3CoO8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Mn3CoO8 is beta Vanadium nitride-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is two shorter (1.91 Å) and four longer (1.94 Å) Mn–O bond length. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent MnO6 octahedra and edges with three equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Co–O bond lengths are 1.90 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn4+ and one Co4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Mn4+ and one Co4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn4+ atoms.},
doi = {10.17188/1301626},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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