U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaB(SO4)2 by Materials Project
Abstract
NaB(SO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent SO4 tetrahedra and edges with two equivalent NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.36–2.60 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent SO4 tetrahedra. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NaO6 pentagonal pyramids and corners with two equivalent BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the fourth O2- site, O2- ismore »
- Publication Date:
- Other Number(s):
- mp-1020658
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; B-Na-O-S; NaB(SO4)2; crystal structure
- OSTI Identifier:
- 1351409
- DOI:
- https://doi.org/10.17188/1351409
Citation Formats
Materials Data on NaB(SO4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1351409.
Materials Data on NaB(SO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1351409
2020.
"Materials Data on NaB(SO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1351409. https://www.osti.gov/servlets/purl/1351409. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1351409,
title = {Materials Data on NaB(SO4)2 by Materials Project},
abstractNote = {NaB(SO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent SO4 tetrahedra and edges with two equivalent NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.36–2.60 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent SO4 tetrahedra. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NaO6 pentagonal pyramids and corners with two equivalent BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S6+ atom.},
doi = {10.17188/1351409},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 04:00:00 UTC 2020},
month = {Wed Jul 15 04:00:00 UTC 2020}
}