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Title: Materials Data on NbV3O8 by Materials Project

Abstract

NbV3O8 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six VO6 octahedra and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Nb–O bond distances ranging from 1.92–2.17 Å. There are three inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of V–O bond distances ranging from 1.83–2.07 Å. In the second V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of V–O bond distances ranging from 1.98–2.09 Å. In the third V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners withmore » two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–O bond distances ranging from 1.84–2.07 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two V+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Nb5+ and two V+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.67+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two V+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Nb5+ and two V+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Nb5+ and two V+3.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two V+3.67+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1101449
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NbV3O8; Nb-O-V
OSTI Identifier:
1678612
DOI:
https://doi.org/10.17188/1678612

Citation Formats

The Materials Project. Materials Data on NbV3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1678612.
The Materials Project. Materials Data on NbV3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1678612
The Materials Project. 2020. "Materials Data on NbV3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1678612. https://www.osti.gov/servlets/purl/1678612. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1678612,
title = {Materials Data on NbV3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {NbV3O8 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six VO6 octahedra and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Nb–O bond distances ranging from 1.92–2.17 Å. There are three inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of V–O bond distances ranging from 1.83–2.07 Å. In the second V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of V–O bond distances ranging from 1.98–2.09 Å. In the third V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–O bond distances ranging from 1.84–2.07 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two V+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Nb5+ and two V+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.67+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two V+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Nb5+ and two V+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Nb5+ and two V+3.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two V+3.67+ atoms.},
doi = {10.17188/1678612},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}