U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaAl3Si3(HO6)2 by Materials Project
Abstract
NaAl3Si3(HO6)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent AlO4 tetrahedra and corners with ten SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.45–2.80 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent AlO4 tetrahedra and corners with eight SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.47–2.85 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.98 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO6 octahedra, corners with three NaO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–70°. There is threemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1198448
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; NaAl3Si3(HO6)2; Al-H-Na-O-Si
- OSTI Identifier:
- 1686686
- DOI:
- https://doi.org/10.17188/1686686
Citation Formats
The Materials Project. Materials Data on NaAl3Si3(HO6)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1686686.
The Materials Project. Materials Data on NaAl3Si3(HO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1686686
The Materials Project. 2020.
"Materials Data on NaAl3Si3(HO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1686686. https://www.osti.gov/servlets/purl/1686686. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1686686,
title = {Materials Data on NaAl3Si3(HO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaAl3Si3(HO6)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent AlO4 tetrahedra and corners with ten SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.45–2.80 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent AlO4 tetrahedra and corners with eight SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.47–2.85 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.98 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO6 octahedra, corners with three NaO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–70°. There is three shorter (1.76 Å) and one longer (1.77 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.98 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra, corners with three NaO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra, corners with three NaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra, corners with three NaO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–67°. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Al3+ and one H1+ 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 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom.},
doi = {10.17188/1686686},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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