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Title: 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 » 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.« less

Authors:
Publication Date:
Other Number(s):
mp-866298
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; BaNaScSi2O7; Ba-Na-O-Sc-Si
OSTI Identifier:
1311544
DOI:
https://doi.org/10.17188/1311544

Citation Formats

The Materials Project. Materials Data on BaNaScSi2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1311544.
The Materials Project. Materials Data on BaNaScSi2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1311544
The Materials Project. 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},
author = {The 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}
}