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Title: Materials Data on Na4Bi2B4SO16 by Materials Project

Abstract

Na4B4Bi2SO16 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.52 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.61 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. Bi5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.19 Å. S6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one B3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the third O2- site, O2- is bondedmore » in a 3-coordinate geometry to one Na1+, one B3+, and one Bi5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one B3+, and one Bi5+ atom.« less

Publication Date:
Other Number(s):
mp-779161
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; Na4Bi2B4SO16; B-Bi-Na-O-S
OSTI Identifier:
1306058
DOI:
10.17188/1306058

Citation Formats

The Materials Project. Materials Data on Na4Bi2B4SO16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306058.
The Materials Project. Materials Data on Na4Bi2B4SO16 by Materials Project. United States. doi:10.17188/1306058.
The Materials Project. 2020. "Materials Data on Na4Bi2B4SO16 by Materials Project". United States. doi:10.17188/1306058. https://www.osti.gov/servlets/purl/1306058. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1306058,
title = {Materials Data on Na4Bi2B4SO16 by Materials Project},
author = {The Materials Project},
abstractNote = {Na4B4Bi2SO16 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.52 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.61 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. Bi5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.19 Å. S6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one B3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one B3+, and one Bi5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one B3+, and one Bi5+ atom.},
doi = {10.17188/1306058},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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