U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na3B5SO8 by Materials Project
Abstract
Na3B5O8S crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.90 Å. In the second Na1+ site, Na1+ is bonded to one S2- and six O2- atoms to form distorted NaSO6 hexagonal pyramids that share corners with two BO4 tetrahedra and edges with two BO4 tetrahedra. The Na–S bond length is 2.80 Å. There are a spread of Na–O bond distances ranging from 2.58–2.90 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to three equivalent S2- and two O2- atoms. There are a spread of Na–S bond distances ranging from 2.77–2.96 Å. There are one shorter (2.48 Å) and one longer (2.61 Å) Na–O bond lengths. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercornermore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-560266
- 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; Na3B5SO8; B-Na-O-S
- OSTI Identifier:
- 1271366
- DOI:
- https://doi.org/10.17188/1271366
Citation Formats
The Materials Project. Materials Data on Na3B5SO8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1271366.
The Materials Project. Materials Data on Na3B5SO8 by Materials Project. United States. doi:https://doi.org/10.17188/1271366
The Materials Project. 2020.
"Materials Data on Na3B5SO8 by Materials Project". United States. doi:https://doi.org/10.17188/1271366. https://www.osti.gov/servlets/purl/1271366. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1271366,
title = {Materials Data on Na3B5SO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3B5O8S crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.90 Å. In the second Na1+ site, Na1+ is bonded to one S2- and six O2- atoms to form distorted NaSO6 hexagonal pyramids that share corners with two BO4 tetrahedra and edges with two BO4 tetrahedra. The Na–S bond length is 2.80 Å. There are a spread of Na–O bond distances ranging from 2.58–2.90 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to three equivalent S2- and two O2- atoms. There are a spread of Na–S bond distances ranging from 2.77–2.96 Å. There are one shorter (2.48 Å) and one longer (2.61 Å) Na–O bond lengths. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one NaSO6 hexagonal pyramid, a cornercorner with one BO4 tetrahedra, and an edgeedge with one NaSO6 hexagonal pyramid. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to one S2- and two O2- atoms. The B–S bond length is 1.83 Å. There is one shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one NaSO6 hexagonal pyramid, a cornercorner with one BO4 tetrahedra, and an edgeedge with one NaSO6 hexagonal pyramid. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. S2- is bonded in a 5-coordinate geometry to four Na1+ and one B3+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Na1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms.},
doi = {10.17188/1271366},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}