U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na4SiSe4 by Materials Project
Abstract
Na4SiSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are two shorter (2.87 Å) and two longer (3.15 Å) Na–Se bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted pentagonal planar geometry to five Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.98–3.10 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.92–3.23 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.30 Å) and one longer (2.31 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the second Se2- site, Se2- is bonded to five Na1+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third Se2- site, Se2- is bonded in amore »
- Publication Date:
- Other Number(s):
- mp-30931
- 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; Na-Se-Si; Na4SiSe4; crystal structure
- OSTI Identifier:
- 1205273
- DOI:
- https://doi.org/10.17188/1205273
Citation Formats
Materials Data on Na4SiSe4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1205273.
Materials Data on Na4SiSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1205273
2020.
"Materials Data on Na4SiSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1205273. https://www.osti.gov/servlets/purl/1205273. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1205273,
title = {Materials Data on Na4SiSe4 by Materials Project},
abstractNote = {Na4SiSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are two shorter (2.87 Å) and two longer (3.15 Å) Na–Se bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted pentagonal planar geometry to five Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.98–3.10 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.92–3.23 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.30 Å) and one longer (2.31 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the second Se2- site, Se2- is bonded to five Na1+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to five Na1+ and one Si4+ atom.},
doi = {10.17188/1205273},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}