U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaNaScSi2O7 by Materials Project
Abstract
NaBaScSi2O7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.97 Å. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.09 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.04–2.24 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ScO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–39°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ScO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–49°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are five inequivalentmore »
- Publication Date:
- Other Number(s):
- mp-866298
- 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; Ba-Na-O-Sc-Si; BaNaScSi2O7; crystal structure
- OSTI Identifier:
- 1311544
- DOI:
- https://doi.org/10.17188/1311544
Citation Formats
Materials Data on BaNaScSi2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1311544.
Materials Data on BaNaScSi2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1311544
2020.
"Materials Data on BaNaScSi2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1311544. https://www.osti.gov/servlets/purl/1311544. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1311544,
title = {Materials Data on BaNaScSi2O7 by Materials Project},
abstractNote = {NaBaScSi2O7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.97 Å. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.09 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.04–2.24 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ScO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–39°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ScO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–49°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Ba2+, one Sc3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Na1+, one Sc3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, one Sc3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, two equivalent Ba2+, one Sc3+, and one Si4+ atom.},
doi = {10.17188/1311544},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}