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Title: Materials Data on VCo3O8 by Materials Project

Abstract

VCo3O8 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six CoO6 octahedra and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of V–O bond distances ranging from 1.78–2.07 Å. There are three inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Co–O bond distances ranging from 1.83–1.99 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Co–O bond distances ranging from 1.84–1.94 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share cornersmore » with two equivalent VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Co–O bond distances ranging from 1.88–2.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Co+3.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Co+3.67+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Co+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Co+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V5+ and two Co+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V5+ and two Co+3.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Co+3.67+ atoms.« less

Publication Date:
Other Number(s):
mp-1101465
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; VCo3O8; Co-O-V
OSTI Identifier:
1651694
DOI:
https://doi.org/10.17188/1651694

Citation Formats

The Materials Project. Materials Data on VCo3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1651694.
The Materials Project. Materials Data on VCo3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1651694
The Materials Project. 2020. "Materials Data on VCo3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1651694. https://www.osti.gov/servlets/purl/1651694. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1651694,
title = {Materials Data on VCo3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {VCo3O8 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six CoO6 octahedra and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of V–O bond distances ranging from 1.78–2.07 Å. There are three inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Co–O bond distances ranging from 1.83–1.99 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Co–O bond distances ranging from 1.84–1.94 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Co–O bond distances ranging from 1.88–2.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Co+3.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Co+3.67+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Co+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Co+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V5+ and two Co+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V5+ and two Co+3.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Co+3.67+ atoms.},
doi = {10.17188/1651694},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}