skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: 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 » U4+ atom. In the third Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one U4+ atom.« less

Publication Date:
Other Number(s):
mp-568694
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na2UBr6; Br-Na-U
OSTI Identifier:
1274647
DOI:
10.17188/1274647

Citation Formats

The Materials Project. Materials Data on Na2UBr6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274647.
The Materials Project. Materials Data on Na2UBr6 by Materials Project. United States. doi:10.17188/1274647.
The Materials Project. 2020. "Materials Data on Na2UBr6 by Materials Project". United States. doi:10.17188/1274647. https://www.osti.gov/servlets/purl/1274647. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1274647,
title = {Materials Data on Na2UBr6 by Materials Project},
author = {The 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}
}

Dataset:

Save / Share: