U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na4Ce2(Si4O11)3 by Materials Project
Abstract
(Na2Ce(Si3O8)2)4O2 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional and consists of one water molecule and one Na2Ce(Si3O8)2 framework. In the Na2Ce(Si3O8)2 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.81 Å. In the second Na site, Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share corners with four SiO4 tetrahedra and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.42–2.73 Å. Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.18–2.76 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Si–Omore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1200345
- 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; Na4Ce2(Si4O11)3; Ce-Na-O-Si
- OSTI Identifier:
- 1708579
- DOI:
- https://doi.org/10.17188/1708579
Citation Formats
The Materials Project. Materials Data on Na4Ce2(Si4O11)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1708579.
The Materials Project. Materials Data on Na4Ce2(Si4O11)3 by Materials Project. United States. doi:https://doi.org/10.17188/1708579
The Materials Project. 2020.
"Materials Data on Na4Ce2(Si4O11)3 by Materials Project". United States. doi:https://doi.org/10.17188/1708579. https://www.osti.gov/servlets/purl/1708579. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1708579,
title = {Materials Data on Na4Ce2(Si4O11)3 by Materials Project},
author = {The Materials Project},
abstractNote = {(Na2Ce(Si3O8)2)4O2 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional and consists of one water molecule and one Na2Ce(Si3O8)2 framework. In the Na2Ce(Si3O8)2 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.81 Å. In the second Na site, Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share corners with four SiO4 tetrahedra and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.42–2.73 Å. Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.18–2.76 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and corners with two equivalent NaO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na and two equivalent Si atoms. In the third O site, O is bonded in a distorted linear geometry to one Ce and one Si atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and two Si atoms. In the fifth O site, O is bonded to two equivalent Na, one Ce, and one Si atom to form distorted edge-sharing ONa2CeSi tetrahedra. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Na and two equivalent Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to three Na atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the tenth O site, O is bonded in a 1-coordinate geometry to one Na, one Ce, and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Na, one Ce, and one Si atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms.},
doi = {10.17188/1708579},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}