U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na3ScSi2O7 by Materials Project
Abstract
Na3ScSi2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.50 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.50 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent SiO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.16 Å. 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 16–43°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sc3+, and one Si4+ atom. In themore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-557463
- 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; Na3ScSi2O7; Na-O-Sc-Si
- OSTI Identifier:
- 1269851
- DOI:
- https://doi.org/10.17188/1269851
Citation Formats
The Materials Project. Materials Data on Na3ScSi2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1269851.
The Materials Project. Materials Data on Na3ScSi2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1269851
The Materials Project. 2020.
"Materials Data on Na3ScSi2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1269851. https://www.osti.gov/servlets/purl/1269851. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1269851,
title = {Materials Data on Na3ScSi2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3ScSi2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.50 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.50 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent SiO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.16 Å. 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 16–43°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sc3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sc3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sc3+, and one Si4+ atom.},
doi = {10.17188/1269851},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}