U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba(VN2)2 by Materials Project
Abstract
Ba(VN2)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve N3- atoms to form BaN12 cuboctahedra that share corners with twelve equivalent VN4 tetrahedra and edges with six equivalent VN4 tetrahedra. There are six shorter (3.17 Å) and six longer (3.42 Å) Ba–N bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Ba–N bond distances ranging from 2.87–3.10 Å. V5+ is bonded to four N3- atoms to form VN4 tetrahedra that share corners with two equivalent BaN12 cuboctahedra, corners with four equivalent VN4 tetrahedra, and an edgeedge with one BaN12 cuboctahedra. There are a spread of V–N bond distances ranging from 1.80–1.83 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to three Ba2+ and two equivalent V5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two equivalent V5+ atoms.
- Publication Date:
- Other Number(s):
- mp-1029918
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba(VN2)2; Ba-N-V; crystal structure
- OSTI Identifier:
- 1723822
- DOI:
- https://doi.org/10.17188/1723822
Citation Formats
Materials Data on Ba(VN2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1723822.
Materials Data on Ba(VN2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1723822
2020.
"Materials Data on Ba(VN2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1723822. https://www.osti.gov/servlets/purl/1723822. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1723822,
title = {Materials Data on Ba(VN2)2 by Materials Project},
abstractNote = {Ba(VN2)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve N3- atoms to form BaN12 cuboctahedra that share corners with twelve equivalent VN4 tetrahedra and edges with six equivalent VN4 tetrahedra. There are six shorter (3.17 Å) and six longer (3.42 Å) Ba–N bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Ba–N bond distances ranging from 2.87–3.10 Å. V5+ is bonded to four N3- atoms to form VN4 tetrahedra that share corners with two equivalent BaN12 cuboctahedra, corners with four equivalent VN4 tetrahedra, and an edgeedge with one BaN12 cuboctahedra. There are a spread of V–N bond distances ranging from 1.80–1.83 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to three Ba2+ and two equivalent V5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two equivalent V5+ atoms.},
doi = {10.17188/1723822},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 04:00:00 UTC 2020},
month = {Sat May 02 04:00:00 UTC 2020}
}