U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cs2U(Si2O5)3 by Materials Project
Abstract
Cs2U(Si2O5)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.32–3.71 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.23–3.44 Å. U4+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of U–O bond distances ranging from 2.24–2.28 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one UO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Si–O bond distances ranging from 1.60–1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one UO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spreadmore »
- Publication Date:
- Other Number(s):
- mp-1197866
- 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; Cs-O-Si-U; Cs2U(Si2O5)3; crystal structure
- OSTI Identifier:
- 1754904
- DOI:
- https://doi.org/10.17188/1754904
Citation Formats
Materials Data on Cs2U(Si2O5)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1754904.
Materials Data on Cs2U(Si2O5)3 by Materials Project. United States. doi:https://doi.org/10.17188/1754904
2020.
"Materials Data on Cs2U(Si2O5)3 by Materials Project". United States. doi:https://doi.org/10.17188/1754904. https://www.osti.gov/servlets/purl/1754904. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1754904,
title = {Materials Data on Cs2U(Si2O5)3 by Materials Project},
abstractNote = {Cs2U(Si2O5)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.32–3.71 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.23–3.44 Å. U4+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of U–O bond distances ranging from 2.24–2.28 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one UO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Si–O bond distances ranging from 1.60–1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one UO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one UO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one UO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+, one U4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one U4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one U4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms.},
doi = {10.17188/1754904},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}