U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na2UBr6 by Materials Project
Abstract
Na2UBr6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with four equivalent UBr6 octahedra, an edgeedge with one UBr6 octahedra, and edges with three equivalent NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of Na–Br bond distances ranging from 2.98–3.10 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to six Br1- atoms to form UBr6 octahedra that share corners with twelve equivalent NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are three shorter (2.79 Å) and three longer (2.81 Å) U–Br bond lengths. In the second U4+ site, U4+ is bonded to six equivalent Br1- atoms to form UBr6 octahedra that share edges with six equivalent NaBr6 octahedra. All U–Br bond lengths are 2.80 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one U4+ atom. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and onemore »
- Publication Date:
- Other Number(s):
- mp-568694
- 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; Br-Na-U; Na2UBr6; crystal structure
- OSTI Identifier:
- 1274647
- DOI:
- https://doi.org/10.17188/1274647
Citation Formats
Materials Data on Na2UBr6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1274647.
Materials Data on Na2UBr6 by Materials Project. United States. doi:https://doi.org/10.17188/1274647
2020.
"Materials Data on Na2UBr6 by Materials Project". United States. doi:https://doi.org/10.17188/1274647. https://www.osti.gov/servlets/purl/1274647. Pub date:Sat Jul 18 04:00:00 UTC 2020
@article{osti_1274647,
title = {Materials Data on Na2UBr6 by Materials Project},
abstractNote = {Na2UBr6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with four equivalent UBr6 octahedra, an edgeedge with one UBr6 octahedra, and edges with three equivalent NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of Na–Br bond distances ranging from 2.98–3.10 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to six Br1- atoms to form UBr6 octahedra that share corners with twelve equivalent NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are three shorter (2.79 Å) and three longer (2.81 Å) U–Br bond lengths. In the second U4+ site, U4+ is bonded to six equivalent Br1- atoms to form UBr6 octahedra that share edges with six equivalent NaBr6 octahedra. All U–Br bond lengths are 2.80 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one U4+ atom. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one U4+ atom. In the third Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one U4+ atom.},
doi = {10.17188/1274647},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}