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Title: Materials Data on Na3U6TiF30 by Materials Project

Abstract

Na3U6TiF30 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted octahedral geometry to six F1- atoms. There are three shorter (2.29 Å) and three longer (2.36 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded to twelve F1- atoms to form NaF12 cuboctahedra that share faces with two equivalent TiF6 octahedra. There are six shorter (2.65 Å) and six longer (2.69 Å) Na–F bond lengths. U+3.83+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.29–2.44 Å. Ti4+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share faces with two equivalent NaF12 cuboctahedra. All Ti–F bond lengths are 1.92 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent U+3.83+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U+3.83+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ andmore » two equivalent U+3.83+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent U+3.83+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, one U+3.83+, and one Ti4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1194641
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; Na3U6TiF30; F-Na-Ti-U
OSTI Identifier:
1740996
DOI:
https://doi.org/10.17188/1740996

Citation Formats

The Materials Project. Materials Data on Na3U6TiF30 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740996.
The Materials Project. Materials Data on Na3U6TiF30 by Materials Project. United States. doi:https://doi.org/10.17188/1740996
The Materials Project. 2020. "Materials Data on Na3U6TiF30 by Materials Project". United States. doi:https://doi.org/10.17188/1740996. https://www.osti.gov/servlets/purl/1740996. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1740996,
title = {Materials Data on Na3U6TiF30 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3U6TiF30 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted octahedral geometry to six F1- atoms. There are three shorter (2.29 Å) and three longer (2.36 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded to twelve F1- atoms to form NaF12 cuboctahedra that share faces with two equivalent TiF6 octahedra. There are six shorter (2.65 Å) and six longer (2.69 Å) Na–F bond lengths. U+3.83+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.29–2.44 Å. Ti4+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share faces with two equivalent NaF12 cuboctahedra. All Ti–F bond lengths are 1.92 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent U+3.83+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U+3.83+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent U+3.83+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent U+3.83+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, one U+3.83+, and one Ti4+ atom.},
doi = {10.17188/1740996},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}