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

Abstract

NaYSi2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.03 Å. Y3+ is bonded to seven O2- atoms to form YO7 pentagonal bipyramids that share corners with four SiO4 tetrahedra, edges with two equivalent YO7 pentagonal bipyramids, and edges with two SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.23–2.54 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 YO7 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent YO7 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- ismore » bonded in a distorted trigonal planar geometry to one Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Y3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Y3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Y3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Y3+, and one Si4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-560039
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; NaY(SiO3)2; Na-O-Si-Y
OSTI Identifier:
1271232
DOI:
https://doi.org/10.17188/1271232

Citation Formats

The Materials Project. Materials Data on NaY(SiO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1271232.
The Materials Project. Materials Data on NaY(SiO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1271232
The Materials Project. 2020. "Materials Data on NaY(SiO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1271232. https://www.osti.gov/servlets/purl/1271232. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1271232,
title = {Materials Data on NaY(SiO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaYSi2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.03 Å. Y3+ is bonded to seven O2- atoms to form YO7 pentagonal bipyramids that share corners with four SiO4 tetrahedra, edges with two equivalent YO7 pentagonal bipyramids, and edges with two SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.23–2.54 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 YO7 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent YO7 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Y3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Y3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Y3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Y3+, and one Si4+ atom.},
doi = {10.17188/1271232},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}