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Title: Materials Data on YSF by Materials Project

Abstract

YSF crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to two equivalent S2- and six equivalent F1- atoms to form YS2F6 hexagonal bipyramids that share corners with six equivalent YS6 octahedra and edges with six equivalent YS2F6 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. Both Y–S bond lengths are 2.77 Å. All Y–F bond lengths are 2.35 Å. In the second Y3+ site, Y3+ is bonded to six equivalent S2- atoms to form YS6 octahedra that share corners with six equivalent YS2F6 hexagonal bipyramids and edges with six equivalent YS6 octahedra. All Y–S bond lengths are 2.76 Å. S2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing SY4 trigonal pyramids. F1- is bonded in a trigonal planar geometry to three equivalent Y3+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-3632
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; YSF; F-S-Y
OSTI Identifier:
1207163
DOI:
10.17188/1207163

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on YSF by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207163.
Persson, Kristin, & Project, Materials. Materials Data on YSF by Materials Project. United States. doi:10.17188/1207163.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on YSF by Materials Project". United States. doi:10.17188/1207163. https://www.osti.gov/servlets/purl/1207163. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1207163,
title = {Materials Data on YSF by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {YSF crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to two equivalent S2- and six equivalent F1- atoms to form YS2F6 hexagonal bipyramids that share corners with six equivalent YS6 octahedra and edges with six equivalent YS2F6 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. Both Y–S bond lengths are 2.77 Å. All Y–F bond lengths are 2.35 Å. In the second Y3+ site, Y3+ is bonded to six equivalent S2- atoms to form YS6 octahedra that share corners with six equivalent YS2F6 hexagonal bipyramids and edges with six equivalent YS6 octahedra. All Y–S bond lengths are 2.76 Å. S2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing SY4 trigonal pyramids. F1- is bonded in a trigonal planar geometry to three equivalent Y3+ atoms.},
doi = {10.17188/1207163},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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