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Title: Materials Data on NaMg2(SO4)3 by Materials Project

Abstract

NaMg2(SO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.49–2.56 Å. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.13 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 27–41°. There is two shorter (1.47 Å) and two longer (1.50 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 25–37°. There is two shorter (1.47 Å) and two longer (1.49 Å) S–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Mg, and one S atom. In the second O site, O is bondedmore » in a bent 150 degrees geometry to one Mg and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Mg, and one S atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Mg, and one S atom.« less

Publication Date:
Other Number(s):
mp-1210333
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; NaMg2(SO4)3; Mg-Na-O-S
OSTI Identifier:
1651885
DOI:
https://doi.org/10.17188/1651885

Citation Formats

The Materials Project. Materials Data on NaMg2(SO4)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1651885.
The Materials Project. Materials Data on NaMg2(SO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1651885
The Materials Project. 2019. "Materials Data on NaMg2(SO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1651885. https://www.osti.gov/servlets/purl/1651885. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1651885,
title = {Materials Data on NaMg2(SO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {NaMg2(SO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.49–2.56 Å. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.13 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 27–41°. There is two shorter (1.47 Å) and two longer (1.50 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 25–37°. There is two shorter (1.47 Å) and two longer (1.49 Å) S–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Mg, and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Mg, and one S atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Mg, and one S atom.},
doi = {10.17188/1651885},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}