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Title: 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 » 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.« less

Authors:
Publication Date:
Other Number(s):
mp-1221281
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; Na2UI6; I-Na-U
OSTI Identifier:
1652170
DOI:
https://doi.org/10.17188/1652170

Citation Formats

The Materials Project. Materials Data on Na2UI6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652170.
The Materials Project. Materials Data on Na2UI6 by Materials Project. United States. doi:https://doi.org/10.17188/1652170
The Materials Project. 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 00:00:00 EDT 2020
@article{osti_1652170,
title = {Materials Data on Na2UI6 by Materials Project},
author = {The 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}
}