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Title: Materials Data on Y2(SO4)3 by Materials Project

Abstract

Y2(SO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.24–2.27 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 15–26°. All S–O bond lengths are 1.48 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 5–33°. All S–O bond lengths are 1.48 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one S6+ atom. In the fourth O2- site, O2-more » is bonded in a linear geometry to one Y3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one S6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-16025
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; Y2(SO4)3; O-S-Y
OSTI Identifier:
1191512
DOI:
https://doi.org/10.17188/1191512

Citation Formats

The Materials Project. Materials Data on Y2(SO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191512.
The Materials Project. Materials Data on Y2(SO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1191512
The Materials Project. 2020. "Materials Data on Y2(SO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1191512. https://www.osti.gov/servlets/purl/1191512. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1191512,
title = {Materials Data on Y2(SO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Y2(SO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.24–2.27 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 15–26°. All S–O bond lengths are 1.48 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 5–33°. All S–O bond lengths are 1.48 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Y3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one S6+ atom.},
doi = {10.17188/1191512},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 14 00:00:00 EDT 2020},
month = {Tue Jul 14 00:00:00 EDT 2020}
}