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Title: Materials Data on Na4Sr(SiO3)3 by Materials Project

Abstract

Na4Sr(SiO3)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.50–2.52 Å. In the second Na1+ site, Na1+ is bonded in a distorted bent 120 degrees geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.93 Å. In the third Na1+ site, Na1+ is bonded in a distorted bent 120 degrees geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.98 Å. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.92 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 two equivalent NaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.61 Å) and two longer (1.67 Å) Si–O bond length. In the second Si4+more » site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There is two shorter (1.61 Å) and two longer (1.67 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Sr2+, and two Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Sr2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Sr2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Sr2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to three Na1+, one Sr2+, and two equivalent Si4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-559773
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; Na4Sr(SiO3)3; Na-O-Si-Sr
OSTI Identifier:
1271038
DOI:
https://doi.org/10.17188/1271038

Citation Formats

The Materials Project. Materials Data on Na4Sr(SiO3)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1271038.
The Materials Project. Materials Data on Na4Sr(SiO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1271038
The Materials Project. 2019. "Materials Data on Na4Sr(SiO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1271038. https://www.osti.gov/servlets/purl/1271038. Pub date:Wed Oct 23 00:00:00 EDT 2019
@article{osti_1271038,
title = {Materials Data on Na4Sr(SiO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na4Sr(SiO3)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.50–2.52 Å. In the second Na1+ site, Na1+ is bonded in a distorted bent 120 degrees geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.93 Å. In the third Na1+ site, Na1+ is bonded in a distorted bent 120 degrees geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.98 Å. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.92 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 two equivalent NaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.61 Å) and two longer (1.67 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There is two shorter (1.61 Å) and two longer (1.67 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Sr2+, and two Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Sr2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Sr2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Sr2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to three Na1+, one Sr2+, and two equivalent Si4+ atoms.},
doi = {10.17188/1271038},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {10}
}