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Title: Materials Data on YSO4F by Materials Project

Abstract

Y(SO4)F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.60 Å. There are one shorter (2.21 Å) and one longer (2.23 Å) Y–F bond lengths. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one S6+ atom. F1- is bonded in a distorted linear geometry to two equivalent Y3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-17769
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; YSO4F; F-O-S-Y
OSTI Identifier:
1192681
DOI:
https://doi.org/10.17188/1192681

Citation Formats

The Materials Project. Materials Data on YSO4F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192681.
The Materials Project. Materials Data on YSO4F by Materials Project. United States. doi:https://doi.org/10.17188/1192681
The Materials Project. 2020. "Materials Data on YSO4F by Materials Project". United States. doi:https://doi.org/10.17188/1192681. https://www.osti.gov/servlets/purl/1192681. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1192681,
title = {Materials Data on YSO4F by Materials Project},
author = {The Materials Project},
abstractNote = {Y(SO4)F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.60 Å. There are one shorter (2.21 Å) and one longer (2.23 Å) Y–F bond lengths. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one S6+ atom. F1- is bonded in a distorted linear geometry to two equivalent Y3+ atoms.},
doi = {10.17188/1192681},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}