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Title: Materials Data on Nb2(CoO3)3 by Materials Project

Abstract

Nb2(CoO3)3 crystallizes in the trigonal P3c1 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 31–53°. There are three shorter (1.89 Å) and three longer (2.20 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.98 Å) and three longer (2.06 Å) Nb–O bond lengths. There are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 31–43°. There is three shorter (1.87 Å) and three longer (2.00 Å) Co–O bond length. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with three equivalent NbO6 octahedra, edges with three equivalent CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedralmore » tilt angles are 53°. There are three shorter (1.98 Å) and three longer (2.16 Å) Co–O bond lengths. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent CoO6 octahedra, and edges with three equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are three shorter (2.06 Å) and three longer (2.15 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Nb5+ and three Co+2.67+ atoms to form a mixture of distorted edge and corner-sharing ONbCo3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Co+2.67+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Nb5+ and one Co+2.67+ atom.« less

Publication Date:
Other Number(s):
mvc-13231
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; Nb2(CoO3)3; Co-Nb-O
OSTI Identifier:
1318822
DOI:
https://doi.org/10.17188/1318822

Citation Formats

The Materials Project. Materials Data on Nb2(CoO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318822.
The Materials Project. Materials Data on Nb2(CoO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1318822
The Materials Project. 2020. "Materials Data on Nb2(CoO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1318822. https://www.osti.gov/servlets/purl/1318822. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1318822,
title = {Materials Data on Nb2(CoO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb2(CoO3)3 crystallizes in the trigonal P3c1 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 31–53°. There are three shorter (1.89 Å) and three longer (2.20 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.98 Å) and three longer (2.06 Å) Nb–O bond lengths. There are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 31–43°. There is three shorter (1.87 Å) and three longer (2.00 Å) Co–O bond length. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with three equivalent NbO6 octahedra, edges with three equivalent CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are three shorter (1.98 Å) and three longer (2.16 Å) Co–O bond lengths. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent CoO6 octahedra, and edges with three equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are three shorter (2.06 Å) and three longer (2.15 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Nb5+ and three Co+2.67+ atoms to form a mixture of distorted edge and corner-sharing ONbCo3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Co+2.67+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Nb5+ and one Co+2.67+ atom.},
doi = {10.17188/1318822},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}