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Title: Materials Data on NaSc(SiO3)2 by Materials Project

Abstract

NaScSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c 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 2.44–3.01 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.03–2.23 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ScO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–58°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Sc3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Sc3+, and one Si4+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-7074
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NaSc(SiO3)2; Na-O-Sc-Si
OSTI Identifier:
1286400
DOI:
10.17188/1286400

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaSc(SiO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286400.
Persson, Kristin, & Project, Materials. Materials Data on NaSc(SiO3)2 by Materials Project. United States. doi:10.17188/1286400.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NaSc(SiO3)2 by Materials Project". United States. doi:10.17188/1286400. https://www.osti.gov/servlets/purl/1286400. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1286400,
title = {Materials Data on NaSc(SiO3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaScSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c 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 2.44–3.01 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.03–2.23 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ScO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–58°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Sc3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Sc3+, and one Si4+ atom.},
doi = {10.17188/1286400},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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