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Title: Materials Data on NaAl3(SO7)2 by Materials Project

Abstract

NaAl3(SO7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with six equivalent SO4 tetrahedra and faces with six equivalent AlO6 octahedra. There are six shorter (2.77 Å) and six longer (2.79 Å) Na–O bond lengths. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent AlO6 octahedra, corners with two equivalent SO4 tetrahedra, and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 38°. There is four shorter (1.84 Å) and two longer (2.00 Å) Al–O bond length. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent NaO12 cuboctahedra and corners with three equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.44 Å) and three longer (1.51 Å) S–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one S atom. In the third O site,more » O is bonded in a distorted bent 150 degrees geometry to one Na and two equivalent Al atoms.« less

Publication Date:
Other Number(s):
mp-1189579
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; NaAl3(SO7)2; Al-Na-O-S
OSTI Identifier:
1680679
DOI:
https://doi.org/10.17188/1680679

Citation Formats

The Materials Project. Materials Data on NaAl3(SO7)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1680679.
The Materials Project. Materials Data on NaAl3(SO7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1680679
The Materials Project. 2019. "Materials Data on NaAl3(SO7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1680679. https://www.osti.gov/servlets/purl/1680679. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1680679,
title = {Materials Data on NaAl3(SO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaAl3(SO7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with six equivalent SO4 tetrahedra and faces with six equivalent AlO6 octahedra. There are six shorter (2.77 Å) and six longer (2.79 Å) Na–O bond lengths. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent AlO6 octahedra, corners with two equivalent SO4 tetrahedra, and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 38°. There is four shorter (1.84 Å) and two longer (2.00 Å) Al–O bond length. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent NaO12 cuboctahedra and corners with three equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.44 Å) and three longer (1.51 Å) S–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two equivalent Al atoms.},
doi = {10.17188/1680679},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}