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Title: Materials Data on Ba2VN3 by Materials Project

Abstract

Ba2VN3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven N3- atoms to form distorted BaN7 pentagonal bipyramids that share corners with four equivalent BaN7 pentagonal bipyramids, a cornercorner with one VN4 tetrahedra, edges with three equivalent BaN7 pentagonal bipyramids, and edges with four equivalent VN4 tetrahedra. There are a spread of Ba–N bond distances ranging from 2.82–3.00 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.86–3.26 Å. V5+ is bonded to four N3- atoms to form VN4 tetrahedra that share a cornercorner with one BaN7 pentagonal bipyramid, corners with two equivalent VN4 tetrahedra, and edges with four equivalent BaN7 pentagonal bipyramids. There are a spread of V–N bond distances ranging from 1.79–1.87 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to four Ba2+ and two equivalent V5+ atoms. In the second N3- site, N3- is bonded to five Ba2+ and one V5+ atom to form a mixture ofmore » distorted corner and edge-sharing NBa5V octahedra. The corner-sharing octahedral tilt angles are 18°. In the third N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one V5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-17696
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; Ba2VN3; Ba-N-V
OSTI Identifier:
1192638
DOI:
https://doi.org/10.17188/1192638

Citation Formats

The Materials Project. Materials Data on Ba2VN3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192638.
The Materials Project. Materials Data on Ba2VN3 by Materials Project. United States. doi:https://doi.org/10.17188/1192638
The Materials Project. 2020. "Materials Data on Ba2VN3 by Materials Project". United States. doi:https://doi.org/10.17188/1192638. https://www.osti.gov/servlets/purl/1192638. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1192638,
title = {Materials Data on Ba2VN3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2VN3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven N3- atoms to form distorted BaN7 pentagonal bipyramids that share corners with four equivalent BaN7 pentagonal bipyramids, a cornercorner with one VN4 tetrahedra, edges with three equivalent BaN7 pentagonal bipyramids, and edges with four equivalent VN4 tetrahedra. There are a spread of Ba–N bond distances ranging from 2.82–3.00 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.86–3.26 Å. V5+ is bonded to four N3- atoms to form VN4 tetrahedra that share a cornercorner with one BaN7 pentagonal bipyramid, corners with two equivalent VN4 tetrahedra, and edges with four equivalent BaN7 pentagonal bipyramids. There are a spread of V–N bond distances ranging from 1.79–1.87 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to four Ba2+ and two equivalent V5+ atoms. In the second N3- site, N3- is bonded to five Ba2+ and one V5+ atom to form a mixture of distorted corner and edge-sharing NBa5V octahedra. The corner-sharing octahedral tilt angles are 18°. In the third N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one V5+ atom.},
doi = {10.17188/1192638},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}