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Title: 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 » 6-coordinate geometry to five Na1+ and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-30931
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na4SiSe4; Na-Se-Si
OSTI Identifier:
1205273
DOI:
10.17188/1205273

Citation Formats

The Materials Project. Materials Data on Na4SiSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205273.
The Materials Project. Materials Data on Na4SiSe4 by Materials Project. United States. doi:10.17188/1205273.
The Materials Project. 2020. "Materials Data on Na4SiSe4 by Materials Project". United States. doi: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},
author = {The 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}
}

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