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Title: Materials Data on NaAlS2O19 by Materials Project

Abstract

NaAlS2O17O2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four oxygen molecules and one NaAlS2O17 framework. In the NaAlS2O17 framework, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Na–O bond distances ranging from 2.33–2.57 Å. Al is bonded in a square co-planar geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.79–2.54 Å. S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Al atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a single-bond geometry to onemore » Al atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Na atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Na and one S atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1180605
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; NaAlS2O19; Al-Na-O-S
OSTI Identifier:
1683697
DOI:
https://doi.org/10.17188/1683697

Citation Formats

The Materials Project. Materials Data on NaAlS2O19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1683697.
The Materials Project. Materials Data on NaAlS2O19 by Materials Project. United States. doi:https://doi.org/10.17188/1683697
The Materials Project. 2020. "Materials Data on NaAlS2O19 by Materials Project". United States. doi:https://doi.org/10.17188/1683697. https://www.osti.gov/servlets/purl/1683697. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1683697,
title = {Materials Data on NaAlS2O19 by Materials Project},
author = {The Materials Project},
abstractNote = {NaAlS2O17O2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four oxygen molecules and one NaAlS2O17 framework. In the NaAlS2O17 framework, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Na–O bond distances ranging from 2.33–2.57 Å. Al is bonded in a square co-planar geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.79–2.54 Å. S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Al atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a single-bond geometry to one Al atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Na atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Na and one S atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom.},
doi = {10.17188/1683697},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}