skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Na4Al3Si3HO13 by Materials Project

Abstract

Na4Al3Si3HO13 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.39 Å. There are a spread of Na–O bond distances ranging from 2.32–2.44 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with three equivalent AlO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. All Na–O bond lengths are 2.44 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and a cornercorner with one NaO4 trigonal pyramid. All Al–O bond lengths are 1.76 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and a cornercorner with one NaO4 trigonal pyramid. All Si–O bond lengths are 1.64 Å. H1+ is bonded in a single-bond geometry to three equivalent Na1+ and one O2- atom. The H–O bond length is 0.97 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bondedmore » in a distorted single-bond geometry to four Na1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-39140
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; Na4Al3Si3HO13; Al-H-Na-O-Si
OSTI Identifier:
1207615
DOI:
10.17188/1207615

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na4Al3Si3HO13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207615.
Persson, Kristin, & Project, Materials. Materials Data on Na4Al3Si3HO13 by Materials Project. United States. doi:10.17188/1207615.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na4Al3Si3HO13 by Materials Project". United States. doi:10.17188/1207615. https://www.osti.gov/servlets/purl/1207615. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1207615,
title = {Materials Data on Na4Al3Si3HO13 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na4Al3Si3HO13 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.39 Å. There are a spread of Na–O bond distances ranging from 2.32–2.44 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with three equivalent AlO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. All Na–O bond lengths are 2.44 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and a cornercorner with one NaO4 trigonal pyramid. All Al–O bond lengths are 1.76 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and a cornercorner with one NaO4 trigonal pyramid. All Si–O bond lengths are 1.64 Å. H1+ is bonded in a single-bond geometry to three equivalent Na1+ and one O2- atom. The H–O bond length is 0.97 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom.},
doi = {10.17188/1207615},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: