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

Title: Materials Data on Na2UI4O15 by Materials Project

Abstract

Na2UO15I4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.64–2.72 Å. In the second Na site, Na is bonded in an octahedral geometry to six O atoms. There are two shorter (2.30 Å) and four longer (2.39 Å) Na–O bond lengths. U is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.86–2.41 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one U, one O, and one I atom. The O–O bond length is 1.87 Å. The O–I bond length is 1.96 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Na and one I atom. The O–I bond length is 1.82 Å. In the third O site, O is bonded in a 3-coordinate geometry to two Na and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, Omore » is bonded in a 2-coordinate geometry to one Na and two I atoms. There are one shorter (1.81 Å) and one longer (2.64 Å) O–I bond lengths. In the fifth O site, O is bonded in a bent 150 degrees geometry to one U and one I atom. The O–I bond length is 1.86 Å. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na and two I atoms. There are one shorter (1.84 Å) and one longer (2.52 Å) O–I bond lengths. In the seventh O site, O is bonded in a distorted single-bond geometry to one U and two equivalent O atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one U atom. There are two inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to five O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1191289
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; Na2UI4O15; I-Na-O-U
OSTI Identifier:
1686899
DOI:
https://doi.org/10.17188/1686899

Citation Formats

The Materials Project. Materials Data on Na2UI4O15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1686899.
The Materials Project. Materials Data on Na2UI4O15 by Materials Project. United States. doi:https://doi.org/10.17188/1686899
The Materials Project. 2020. "Materials Data on Na2UI4O15 by Materials Project". United States. doi:https://doi.org/10.17188/1686899. https://www.osti.gov/servlets/purl/1686899. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1686899,
title = {Materials Data on Na2UI4O15 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2UO15I4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.64–2.72 Å. In the second Na site, Na is bonded in an octahedral geometry to six O atoms. There are two shorter (2.30 Å) and four longer (2.39 Å) Na–O bond lengths. U is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.86–2.41 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one U, one O, and one I atom. The O–O bond length is 1.87 Å. The O–I bond length is 1.96 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Na and one I atom. The O–I bond length is 1.82 Å. In the third O site, O is bonded in a 3-coordinate geometry to two Na and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na and two I atoms. There are one shorter (1.81 Å) and one longer (2.64 Å) O–I bond lengths. In the fifth O site, O is bonded in a bent 150 degrees geometry to one U and one I atom. The O–I bond length is 1.86 Å. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na and two I atoms. There are one shorter (1.84 Å) and one longer (2.52 Å) O–I bond lengths. In the seventh O site, O is bonded in a distorted single-bond geometry to one U and two equivalent O atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one U atom. There are two inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to five O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms.},
doi = {10.17188/1686899},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}