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Title: Materials Data on NaMgSO4F by Materials Project

Abstract

NaMg(SO4)F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.44–2.75 Å. The Na–F bond length is 2.19 Å. Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with two equivalent MgO4F2 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are two shorter (2.14 Å) and two longer (2.16 Å) Mg–O bond lengths. Both Mg–F bond lengths are 1.92 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 35–49°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mg2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. F1- is bonded in a distorted trigonalmore » planar geometry to one Na1+ and two equivalent Mg2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-864766
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; NaMgSO4F; F-Mg-Na-O-S
OSTI Identifier:
1310136
DOI:
https://doi.org/10.17188/1310136

Citation Formats

The Materials Project. Materials Data on NaMgSO4F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1310136.
The Materials Project. Materials Data on NaMgSO4F by Materials Project. United States. doi:https://doi.org/10.17188/1310136
The Materials Project. 2020. "Materials Data on NaMgSO4F by Materials Project". United States. doi:https://doi.org/10.17188/1310136. https://www.osti.gov/servlets/purl/1310136. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1310136,
title = {Materials Data on NaMgSO4F by Materials Project},
author = {The Materials Project},
abstractNote = {NaMg(SO4)F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.44–2.75 Å. The Na–F bond length is 2.19 Å. Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with two equivalent MgO4F2 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are two shorter (2.14 Å) and two longer (2.16 Å) Mg–O bond lengths. Both Mg–F bond lengths are 1.92 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 35–49°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mg2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Mg2+ atoms.},
doi = {10.17188/1310136},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}