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Title: Materials Data on CaUF6 by Materials Project

Abstract

CaUF6 is Sodium arsenide-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca2+ is bonded to eleven F1- atoms to form distorted face-sharing CaF11 trigonal bipyramids. There are a spread of Ca–F bond distances ranging from 2.35–2.76 Å. U4+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of U–F bond distances ranging from 2.14–2.65 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent U4+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Ca2+ and three equivalent U4+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one U4+ atom.

Publication Date:
Other Number(s):
mp-1227064
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CaUF6; Ca-F-U
OSTI Identifier:
1678618
DOI:
https://doi.org/10.17188/1678618

Citation Formats

The Materials Project. Materials Data on CaUF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1678618.
The Materials Project. Materials Data on CaUF6 by Materials Project. United States. doi:https://doi.org/10.17188/1678618
The Materials Project. 2020. "Materials Data on CaUF6 by Materials Project". United States. doi:https://doi.org/10.17188/1678618. https://www.osti.gov/servlets/purl/1678618. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1678618,
title = {Materials Data on CaUF6 by Materials Project},
author = {The Materials Project},
abstractNote = {CaUF6 is Sodium arsenide-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca2+ is bonded to eleven F1- atoms to form distorted face-sharing CaF11 trigonal bipyramids. There are a spread of Ca–F bond distances ranging from 2.35–2.76 Å. U4+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of U–F bond distances ranging from 2.14–2.65 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent U4+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Ca2+ and three equivalent U4+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one U4+ atom.},
doi = {10.17188/1678618},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}