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Title: Materials Data on LiYSiO4 by Materials Project

Abstract

LiYSiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.68 Å. Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent SiO4 tetrahedra, edges with three equivalent YO7 pentagonal bipyramids, and edges with two equivalent SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.31–2.44 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent YO7 pentagonal bipyramids and edges with two equivalent YO7 pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent Y3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Y3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Y3+, and one Si4+ atom. In the fourth O2- site, O2-more » is bonded in a 4-coordinate geometry to one Li1+, two equivalent Y3+, and one Si4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-558941
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; LiYSiO4; Li-O-Si-Y
OSTI Identifier:
1270565
DOI:
10.17188/1270565

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiYSiO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270565.
Persson, Kristin, & Project, Materials. Materials Data on LiYSiO4 by Materials Project. United States. doi:10.17188/1270565.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiYSiO4 by Materials Project". United States. doi:10.17188/1270565. https://www.osti.gov/servlets/purl/1270565. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1270565,
title = {Materials Data on LiYSiO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiYSiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.68 Å. Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent SiO4 tetrahedra, edges with three equivalent YO7 pentagonal bipyramids, and edges with two equivalent SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.31–2.44 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent YO7 pentagonal bipyramids and edges with two equivalent YO7 pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent Y3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Y3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Y3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Y3+, and one Si4+ atom.},
doi = {10.17188/1270565},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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