U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaU3H7CO12 by Materials Project
Abstract
CaU3CH5O12H2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of eight hydrogen molecules and two CaU3CH5O12 sheets oriented in the (0, 0, 1) direction. In each CaU3CH5O12 sheet, Ca2+ is bonded in a 7-coordinate geometry to four H1+ and three O2- atoms. There are a spread of Ca–H bond distances ranging from 2.57–2.69 Å. There are a spread of Ca–O bond distances ranging from 2.21–2.42 Å. There are three inequivalent U+3.67+ sites. In the first U+3.67+ site, U+3.67+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.83–2.51 Å. In the second U+3.67+ site, U+3.67+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.81–2.48 Å. In the third U+3.67+ site, U+3.67+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The U–H bond length is 2.44 Å. There are a spread of U–O bond distances ranging from 1.99–2.50 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. Theremore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1215098
- 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; CaU3H7CO12; C-Ca-H-O-U
- OSTI Identifier:
- 1681343
- DOI:
- https://doi.org/10.17188/1681343
Citation Formats
The Materials Project. Materials Data on CaU3H7CO12 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1681343.
The Materials Project. Materials Data on CaU3H7CO12 by Materials Project. United States. doi:https://doi.org/10.17188/1681343
The Materials Project. 2019.
"Materials Data on CaU3H7CO12 by Materials Project". United States. doi:https://doi.org/10.17188/1681343. https://www.osti.gov/servlets/purl/1681343. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1681343,
title = {Materials Data on CaU3H7CO12 by Materials Project},
author = {The Materials Project},
abstractNote = {CaU3CH5O12H2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of eight hydrogen molecules and two CaU3CH5O12 sheets oriented in the (0, 0, 1) direction. In each CaU3CH5O12 sheet, Ca2+ is bonded in a 7-coordinate geometry to four H1+ and three O2- atoms. There are a spread of Ca–H bond distances ranging from 2.57–2.69 Å. There are a spread of Ca–O bond distances ranging from 2.21–2.42 Å. There are three inequivalent U+3.67+ sites. In the first U+3.67+ site, U+3.67+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.83–2.51 Å. In the second U+3.67+ site, U+3.67+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.81–2.48 Å. In the third U+3.67+ site, U+3.67+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The U–H bond length is 2.44 Å. There are a spread of U–O bond distances ranging from 1.99–2.50 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.35 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Ca2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Ca2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Ca2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Ca2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one U+3.67+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one U+3.67+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Ca2+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three U+3.67+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two U+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U+3.67+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three U+3.67+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U+3.67+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three U+3.67+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one U+3.67+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three U+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one U+3.67+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one U+3.67+ atom.},
doi = {10.17188/1681343},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}