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Title: Materials Data on Na4Al3Si3B(HO3)4 by Materials Project

Abstract

Na4Al3(SiO4)3BH4 crystallizes in the cubic P-43n space group. The structure is three-dimensional and consists of two BH4 clusters and one Na4Al3(SiO4)3 framework. In each BH4 cluster, B3+ is bonded in a tetrahedral geometry to four equivalent H1+ atoms. All B–H bond lengths are 1.23 Å. H1+ is bonded in a single-bond geometry to one B3+ atom. In the Na4Al3(SiO4)3 framework, Na1+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.36 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. Si+1.33+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si+1.33+ atom.

Publication Date:
Other Number(s):
mp-694981
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; Na4Al3Si3B(HO3)4; Al-B-H-Na-O-Si
OSTI Identifier:
1284758
DOI:
https://doi.org/10.17188/1284758

Citation Formats

The Materials Project. Materials Data on Na4Al3Si3B(HO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284758.
The Materials Project. Materials Data on Na4Al3Si3B(HO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1284758
The Materials Project. 2020. "Materials Data on Na4Al3Si3B(HO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1284758. https://www.osti.gov/servlets/purl/1284758. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1284758,
title = {Materials Data on Na4Al3Si3B(HO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na4Al3(SiO4)3BH4 crystallizes in the cubic P-43n space group. The structure is three-dimensional and consists of two BH4 clusters and one Na4Al3(SiO4)3 framework. In each BH4 cluster, B3+ is bonded in a tetrahedral geometry to four equivalent H1+ atoms. All B–H bond lengths are 1.23 Å. H1+ is bonded in a single-bond geometry to one B3+ atom. In the Na4Al3(SiO4)3 framework, Na1+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.36 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. Si+1.33+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si+1.33+ atom.},
doi = {10.17188/1284758},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}