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Title: Materials Data on CsU2F9 by Materials Project

Abstract

CsU2F9 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one CsU2F9 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to four F1- atoms. There are a spread of Cs–F bond distances ranging from 2.00–3.12 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to seven F1- atoms. There are a spread of Cs–F bond distances ranging from 2.08–3.19 Å. There are four inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 1-coordinate geometry to three F1- atoms. There are a spread of U–F bond distances ranging from 1.70–2.34 Å. In the second U4+ site, U4+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of U–F bond distances ranging from 2.01–2.75 Å. In the third U4+ site, U4+ is bonded in a distorted single-bond geometry to five F1- atoms. There are a spread of U–F bond distances ranging from 1.35–2.64 Å. In the fourth U4+ site, U4+ is bonded in a 2-coordinate geometry to three F1- atoms. There are a spread of U–Fmore » bond distances ranging from 1.41–2.28 Å. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one U4+ and one F1- atom. The F–F bond length is 1.51 Å. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two U4+ and one F1- atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two Cs1+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Cs1+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one U4+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+, one U4+, and one F1- atom. The F–F bond length is 2.10 Å. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to one Cs1+ and one U4+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one U4+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to one Cs1+, two U4+, and three F1- atoms. There are one shorter (2.21 Å) and one longer (2.70 Å) F–F bond lengths. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one U4+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one U4+ atom. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ atom. In the fourteenth F1- site, F1- is bonded in a 1-coordinate geometry to one Cs1+ and one F1- atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one U4+ and one F1- atom. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to two U4+ and one F1- atom. The F–F bond length is 1.53 Å. In the seventeenth F1- site, F1- is bonded in a 1-coordinate geometry to one Cs1+, two U4+, and one F1- atom. In the eighteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-39066
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; CsU2F9; Cs-F-U
OSTI Identifier:
1207606
DOI:
https://doi.org/10.17188/1207606

Citation Formats

The Materials Project. Materials Data on CsU2F9 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1207606.
The Materials Project. Materials Data on CsU2F9 by Materials Project. United States. doi:https://doi.org/10.17188/1207606
The Materials Project. 2014. "Materials Data on CsU2F9 by Materials Project". United States. doi:https://doi.org/10.17188/1207606. https://www.osti.gov/servlets/purl/1207606. Pub date:Sat Feb 15 00:00:00 EST 2014
@article{osti_1207606,
title = {Materials Data on CsU2F9 by Materials Project},
author = {The Materials Project},
abstractNote = {CsU2F9 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one CsU2F9 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to four F1- atoms. There are a spread of Cs–F bond distances ranging from 2.00–3.12 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to seven F1- atoms. There are a spread of Cs–F bond distances ranging from 2.08–3.19 Å. There are four inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 1-coordinate geometry to three F1- atoms. There are a spread of U–F bond distances ranging from 1.70–2.34 Å. In the second U4+ site, U4+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of U–F bond distances ranging from 2.01–2.75 Å. In the third U4+ site, U4+ is bonded in a distorted single-bond geometry to five F1- atoms. There are a spread of U–F bond distances ranging from 1.35–2.64 Å. In the fourth U4+ site, U4+ is bonded in a 2-coordinate geometry to three F1- atoms. There are a spread of U–F bond distances ranging from 1.41–2.28 Å. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one U4+ and one F1- atom. The F–F bond length is 1.51 Å. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two U4+ and one F1- atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two Cs1+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Cs1+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one U4+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+, one U4+, and one F1- atom. The F–F bond length is 2.10 Å. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to one Cs1+ and one U4+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one U4+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to one Cs1+, two U4+, and three F1- atoms. There are one shorter (2.21 Å) and one longer (2.70 Å) F–F bond lengths. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one U4+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one U4+ atom. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ atom. In the fourteenth F1- site, F1- is bonded in a 1-coordinate geometry to one Cs1+ and one F1- atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one U4+ and one F1- atom. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to two U4+ and one F1- atom. The F–F bond length is 1.53 Å. In the seventeenth F1- site, F1- is bonded in a 1-coordinate geometry to one Cs1+, two U4+, and one F1- atom. In the eighteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ atom.},
doi = {10.17188/1207606},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}