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Title: Materials Data on Na2Al2Si3(HO5)2 by Materials Project

Abstract

Na2Al2Si3O10H2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional and consists of sixteen hydrogen molecules and one Na2Al2Si3O10 framework. In the Na2Al2Si3O10 framework, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.56 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and onemore » Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent 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 bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-1210489
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; Na2Al2Si3(HO5)2; Al-H-Na-O-Si
OSTI Identifier:
1677831
DOI:
https://doi.org/10.17188/1677831

Citation Formats

The Materials Project. Materials Data on Na2Al2Si3(HO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1677831.
The Materials Project. Materials Data on Na2Al2Si3(HO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1677831
The Materials Project. 2020. "Materials Data on Na2Al2Si3(HO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1677831. https://www.osti.gov/servlets/purl/1677831. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1677831,
title = {Materials Data on Na2Al2Si3(HO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2Al2Si3O10H2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional and consists of sixteen hydrogen molecules and one Na2Al2Si3O10 framework. In the Na2Al2Si3O10 framework, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.56 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent 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 bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom.},
doi = {10.17188/1677831},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}