U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na6Bi2B4SO16 by Materials Project
Abstract
Na6B4Bi2SO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight equivalent NaO6 octahedra, edges with two equivalent BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–81°. There are a spread of Na–O bond distances ranging from 2.44–2.48 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. Bi4+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share edges with six equivalent NaO6 octahedra. All Bi–O bond lengths are 2.30 Å. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with six equivalent NaO6 octahedra. All S–O bond lengths are 1.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one B3+, and one Bi4+ atom.
- Publication Date:
- Other Number(s):
- mp-779289
- 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-Bi-Na-O-S; Na6Bi2B4SO16; crystal structure
- OSTI Identifier:
- 1306199
- DOI:
- https://doi.org/10.17188/1306199
Citation Formats
Materials Data on Na6Bi2B4SO16 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1306199.
Materials Data on Na6Bi2B4SO16 by Materials Project. United States. doi:https://doi.org/10.17188/1306199
2020.
"Materials Data on Na6Bi2B4SO16 by Materials Project". United States. doi:https://doi.org/10.17188/1306199. https://www.osti.gov/servlets/purl/1306199. Pub date:Wed Apr 29 04:00:00 UTC 2020
@article{osti_1306199,
title = {Materials Data on Na6Bi2B4SO16 by Materials Project},
abstractNote = {Na6B4Bi2SO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight equivalent NaO6 octahedra, edges with two equivalent BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–81°. There are a spread of Na–O bond distances ranging from 2.44–2.48 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. Bi4+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share edges with six equivalent NaO6 octahedra. All Bi–O bond lengths are 2.30 Å. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with six equivalent NaO6 octahedra. All S–O bond lengths are 1.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one B3+, and one Bi4+ atom.},
doi = {10.17188/1306199},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}