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Title: 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 » 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.« less

Publication Date:
Other Number(s):
mp-557463
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; Na3ScSi2O7; Na-O-Sc-Si
OSTI Identifier:
1269851
DOI:
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:10.17188/1269851.
The Materials Project. 2020. "Materials Data on Na3ScSi2O7 by Materials Project". United States. doi: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}
}

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