U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-1218353
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ca-O-Sr-U; SrCaU2O8; crystal structure
- OSTI Identifier:
- 1752865
- DOI:
- https://doi.org/10.17188/1752865
Citation Formats
Materials Data on SrCaU2O8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1752865.
Materials Data on SrCaU2O8 by Materials Project. United States. doi:https://doi.org/10.17188/1752865
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},
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}
}