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Title: Materials Data on Na2UI6 by Materials Project

Abstract

Na2UI6 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Fmmm space group. The structure is two-dimensional and consists of two Na2UI6 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share corners with two equivalent NaI6 octahedra, edges with two equivalent NaI6 octahedra, and faces with two equivalent UI6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are two shorter (3.17 Å) and four longer (3.37 Å) Na–I bond lengths. U4+ is bonded to six I1- atoms to form UI6 octahedra that share faces with four equivalent NaI6 octahedra. There are four shorter (3.03 Å) and two longer (3.05 Å) U–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one U4+ atom. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one U4+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1221298
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:
1731795
DOI:
https://doi.org/10.17188/1731795

Citation Formats

The Materials Project. Materials Data on Na2UI6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1731795.
The Materials Project. Materials Data on Na2UI6 by Materials Project. United States. doi:https://doi.org/10.17188/1731795
The Materials Project. 2020. "Materials Data on Na2UI6 by Materials Project". United States. doi:https://doi.org/10.17188/1731795. https://www.osti.gov/servlets/purl/1731795. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1731795,
title = {Materials Data on Na2UI6 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2UI6 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Fmmm space group. The structure is two-dimensional and consists of two Na2UI6 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share corners with two equivalent NaI6 octahedra, edges with two equivalent NaI6 octahedra, and faces with two equivalent UI6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are two shorter (3.17 Å) and four longer (3.37 Å) Na–I bond lengths. U4+ is bonded to six I1- atoms to form UI6 octahedra that share faces with four equivalent NaI6 octahedra. There are four shorter (3.03 Å) and two longer (3.05 Å) U–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one U4+ atom. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one U4+ atom.},
doi = {10.17188/1731795},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}