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Title: Materials Data on Na2SbSO4F3 by Materials Project

Abstract

Na2SbSO4F3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent O2- and two equivalent F1- atoms to form NaO4F2 octahedra that share corners with four equivalent SO4 tetrahedra and edges with two equivalent NaO4F2 octahedra. There are two shorter (2.43 Å) and two longer (2.48 Å) Na–O bond lengths. Both Na–F bond lengths are 2.45 Å. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to four O2- and four F1- atoms. There are two shorter (2.49 Å) and two longer (2.50 Å) Na–O bond lengths. There are two shorter (2.40 Å) and two longer (2.85 Å) Na–F bond lengths. Sb3+ is bonded in a 5-coordinate geometry to two equivalent O2- and three F1- atoms. Both Sb–O bond lengths are 2.49 Å. All Sb–F bond lengths are 2.01 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–64°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites.more » In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sb3+, and one S6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Sb3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-557006
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; Na2SbSO4F3; F-Na-O-S-Sb
OSTI Identifier:
1269648
DOI:
10.17188/1269648

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na2SbSO4F3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269648.
Persson, Kristin, & Project, Materials. Materials Data on Na2SbSO4F3 by Materials Project. United States. doi:10.17188/1269648.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na2SbSO4F3 by Materials Project". United States. doi:10.17188/1269648. https://www.osti.gov/servlets/purl/1269648. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269648,
title = {Materials Data on Na2SbSO4F3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na2SbSO4F3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent O2- and two equivalent F1- atoms to form NaO4F2 octahedra that share corners with four equivalent SO4 tetrahedra and edges with two equivalent NaO4F2 octahedra. There are two shorter (2.43 Å) and two longer (2.48 Å) Na–O bond lengths. Both Na–F bond lengths are 2.45 Å. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to four O2- and four F1- atoms. There are two shorter (2.49 Å) and two longer (2.50 Å) Na–O bond lengths. There are two shorter (2.40 Å) and two longer (2.85 Å) Na–F bond lengths. Sb3+ is bonded in a 5-coordinate geometry to two equivalent O2- and three F1- atoms. Both Sb–O bond lengths are 2.49 Å. All Sb–F bond lengths are 2.01 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–64°. 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 three Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sb3+, and one S6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Sb3+ atom.},
doi = {10.17188/1269648},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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