U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na2UI6 by Materials Project
Abstract
Na2UI6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share corners with three equivalent NaI6 octahedra, corners with six equivalent UI6 octahedra, and a faceface with one NaI6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are three shorter (3.25 Å) and three longer (3.28 Å) Na–I bond lengths. In the second Na1+ site, Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share corners with three equivalent NaI6 octahedra, edges with three equivalent UI6 octahedra, and a faceface with one NaI6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are three shorter (3.18 Å) and three longer (3.36 Å) Na–I bond lengths. U4+ is bonded to six I1- atoms to form UI6 octahedra that share corners with six equivalent NaI6 octahedra and edges with three equivalent NaI6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are three shorter (3.01 Å) and three longer (3.03 Å) U–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1-more »
- Publication Date:
- Other Number(s):
- mp-1221281
- 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; I-Na-U; Na2UI6; crystal structure
- OSTI Identifier:
- 1652170
- DOI:
- https://doi.org/10.17188/1652170
Citation Formats
Materials Data on Na2UI6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1652170.
Materials Data on Na2UI6 by Materials Project. United States. doi:https://doi.org/10.17188/1652170
2020.
"Materials Data on Na2UI6 by Materials Project". United States. doi:https://doi.org/10.17188/1652170. https://www.osti.gov/servlets/purl/1652170. Pub date:Mon Jul 20 04:00:00 UTC 2020
@article{osti_1652170,
title = {Materials Data on Na2UI6 by Materials Project},
abstractNote = {Na2UI6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share corners with three equivalent NaI6 octahedra, corners with six equivalent UI6 octahedra, and a faceface with one NaI6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are three shorter (3.25 Å) and three longer (3.28 Å) Na–I bond lengths. In the second Na1+ site, Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share corners with three equivalent NaI6 octahedra, edges with three equivalent UI6 octahedra, and a faceface with one NaI6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are three shorter (3.18 Å) and three longer (3.36 Å) Na–I bond lengths. U4+ is bonded to six I1- atoms to form UI6 octahedra that share corners with six equivalent NaI6 octahedra and edges with three equivalent NaI6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are three shorter (3.01 Å) and three longer (3.03 Å) U–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two Na1+ and one U4+ atom. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to two Na1+ and one U4+ atom.},
doi = {10.17188/1652170},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}