U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba(ReN2)2 by Materials Project
Abstract
Ba(ReN2)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 six equivalent N3- atoms to form BaN6 octahedra that share corners with twelve equivalent ReN4 tetrahedra. All Ba–N bond lengths are 3.06 Å. 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 2.74–3.07 Å. Re5+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with two equivalent BaN6 octahedra and corners with four equivalent ReN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–72°. There are a spread of Re–N bond distances ranging from 1.81–2.02 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Re5+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Re5+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1029619
- 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; Ba(ReN2)2; Ba-N-Re
- OSTI Identifier:
- 1681509
- DOI:
- https://doi.org/10.17188/1681509
Citation Formats
The Materials Project. Materials Data on Ba(ReN2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1681509.
The Materials Project. Materials Data on Ba(ReN2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1681509
The Materials Project. 2020.
"Materials Data on Ba(ReN2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1681509. https://www.osti.gov/servlets/purl/1681509. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1681509,
title = {Materials Data on Ba(ReN2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba(ReN2)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 six equivalent N3- atoms to form BaN6 octahedra that share corners with twelve equivalent ReN4 tetrahedra. All Ba–N bond lengths are 3.06 Å. 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 2.74–3.07 Å. Re5+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with two equivalent BaN6 octahedra and corners with four equivalent ReN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–72°. There are a spread of Re–N bond distances ranging from 1.81–2.02 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Re5+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Re5+ atoms.},
doi = {10.17188/1681509},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}