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Title: Materials Data on SrCaU2O8 by Materials Project

Abstract

SrCaU2O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.53 Å) and two longer (2.62 Å) Sr–O bond lengths. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ca–O bond lengths are 2.47 Å. U6+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.99–2.32 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three equivalent U6+ atoms to form distorted OSrU3 tetrahedra that share corners with sixteen OCa3U tetrahedra and edges with six OSr3U tetrahedra. In the second O2- site, O2- is bonded to one Ca2+ and three equivalent U6+ atoms to form a mixture of distorted edge and corner-sharing OCaU3 tetrahedra. In the third O2- site, O2- is bonded to three equivalent Sr2+ and one U6+ atom to form distorted OSr3U tetrahedra that share corners with sixteen OSrU3 tetrahedra and edges with six OSr3U tetrahedra. The O–U bond length is 1.99 Å. In the fourth O2- site, O2- is bonded to threemore » equivalent Ca2+ and one U6+ atom to form a mixture of distorted edge and corner-sharing OCa3U tetrahedra. In the fifth O2- site, O2- is bonded to three equivalent Sr2+ and one U6+ atom to form distorted OSr3U tetrahedra that share corners with sixteen OSrU3 tetrahedra and edges with six OSr3U tetrahedra. The O–U bond length is 1.99 Å. In the sixth O2- site, O2- is bonded to three equivalent Ca2+ and one U6+ atom to form a mixture of distorted edge and corner-sharing OCa3U tetrahedra. All O–Ca bond lengths are 2.47 Å. The O–U bond length is 1.99 Å. In the seventh O2- site, O2- is bonded to three equivalent Sr2+ and one U6+ atom to form distorted OSr3U tetrahedra that share corners with sixteen OSrU3 tetrahedra and edges with six OSr3U tetrahedra. All O–Sr bond lengths are 2.53 Å.« less

Publication Date:
Other Number(s):
mp-1218353
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; SrCaU2O8; Ca-O-Sr-U
OSTI Identifier:
1752865
DOI:
https://doi.org/10.17188/1752865

Citation Formats

The Materials Project. Materials Data on SrCaU2O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1752865.
The Materials Project. Materials Data on SrCaU2O8 by Materials Project. United States. doi:https://doi.org/10.17188/1752865
The Materials Project. 2020. "Materials Data on SrCaU2O8 by Materials Project". United States. doi:https://doi.org/10.17188/1752865. https://www.osti.gov/servlets/purl/1752865. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1752865,
title = {Materials Data on SrCaU2O8 by Materials Project},
author = {The Materials Project},
abstractNote = {SrCaU2O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.53 Å) and two longer (2.62 Å) Sr–O bond lengths. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ca–O bond lengths are 2.47 Å. U6+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.99–2.32 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three equivalent U6+ atoms to form distorted OSrU3 tetrahedra that share corners with sixteen OCa3U tetrahedra and edges with six OSr3U tetrahedra. In the second O2- site, O2- is bonded to one Ca2+ and three equivalent U6+ atoms to form a mixture of distorted edge and corner-sharing OCaU3 tetrahedra. In the third O2- site, O2- is bonded to three equivalent Sr2+ and one U6+ atom to form distorted OSr3U tetrahedra that share corners with sixteen OSrU3 tetrahedra and edges with six OSr3U tetrahedra. The O–U bond length is 1.99 Å. In the fourth O2- site, O2- is bonded to three equivalent Ca2+ and one U6+ atom to form a mixture of distorted edge and corner-sharing OCa3U tetrahedra. In the fifth O2- site, O2- is bonded to three equivalent Sr2+ and one U6+ atom to form distorted OSr3U tetrahedra that share corners with sixteen OSrU3 tetrahedra and edges with six OSr3U tetrahedra. The O–U bond length is 1.99 Å. In the sixth O2- site, O2- is bonded to three equivalent Ca2+ and one U6+ atom to form a mixture of distorted edge and corner-sharing OCa3U tetrahedra. All O–Ca bond lengths are 2.47 Å. The O–U bond length is 1.99 Å. In the seventh O2- site, O2- is bonded to three equivalent Sr2+ and one U6+ atom to form distorted OSr3U tetrahedra that share corners with sixteen OSrU3 tetrahedra and edges with six OSr3U tetrahedra. All O–Sr bond lengths are 2.53 Å.},
doi = {10.17188/1752865},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}