Materials Data on Na2BSO4F3 by Materials Project
Abstract
Na2BSO4F3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to three O2- and three F1- atoms to form NaO3F3 octahedra that share corners with three equivalent BOF3 tetrahedra, corners with three equivalent SO4 tetrahedra, and an edgeedge with one NaO3F3 octahedra. There are two shorter (2.37 Å) and one longer (2.42 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.34–2.40 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.91 Å. There are one shorter (2.45 Å) and one longer (2.50 Å) Na–F bond lengths. B3+ is bonded to one O2- and three F1- atoms to form BOF3 tetrahedra that share corners with three equivalent NaO3F3 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–58°. The B–O bond length is 1.48 Å. There are a spread of B–F bond distances ranging from 1.40–1.43 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners withmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1191673
- 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; Na2BSO4F3; B-F-Na-O-S
- OSTI Identifier:
- 1728322
- DOI:
- https://doi.org/10.17188/1728322
Citation Formats
The Materials Project. Materials Data on Na2BSO4F3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1728322.
The Materials Project. Materials Data on Na2BSO4F3 by Materials Project. United States. doi:https://doi.org/10.17188/1728322
The Materials Project. 2020.
"Materials Data on Na2BSO4F3 by Materials Project". United States. doi:https://doi.org/10.17188/1728322. https://www.osti.gov/servlets/purl/1728322. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1728322,
title = {Materials Data on Na2BSO4F3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2BSO4F3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to three O2- and three F1- atoms to form NaO3F3 octahedra that share corners with three equivalent BOF3 tetrahedra, corners with three equivalent SO4 tetrahedra, and an edgeedge with one NaO3F3 octahedra. There are two shorter (2.37 Å) and one longer (2.42 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.34–2.40 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.91 Å. There are one shorter (2.45 Å) and one longer (2.50 Å) Na–F bond lengths. B3+ is bonded to one O2- and three F1- atoms to form BOF3 tetrahedra that share corners with three equivalent NaO3F3 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–58°. The B–O bond length is 1.48 Å. There are a spread of B–F bond distances ranging from 1.40–1.43 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NaO3F3 octahedra and a cornercorner with one BOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of S–O bond distances ranging from 1.46–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Na1+ and one B3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two Na1+ and one B3+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one B3+ atom.},
doi = {10.17188/1728322},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}