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Title: Materials Data on YCoF5 by Materials Project

Abstract

YCoF5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with two equivalent YF6 octahedra and corners with six equivalent CoF6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are a spread of Y–F bond distances ranging from 2.11–2.20 Å. Co2+ is bonded to six F1- atoms to form distorted CoF6 octahedra that share corners with six equivalent YF6 octahedra and edges with two equivalent CoF6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are two shorter (1.89 Å) and four longer (2.46 Å) Co–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Co2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Co2+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one Y3+ and one Co2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fifth F1- site, F1- ismore » bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Co2+ atoms. The F–Y bond length is 2.19 Å. Both F–Co bond lengths are 2.46 Å.« less

Authors:
Publication Date:
Other Number(s):
mvc-3515
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; YCoF5; Co-F-Y
OSTI Identifier:
1320603
DOI:
https://doi.org/10.17188/1320603

Citation Formats

The Materials Project. Materials Data on YCoF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1320603.
The Materials Project. Materials Data on YCoF5 by Materials Project. United States. doi:https://doi.org/10.17188/1320603
The Materials Project. 2020. "Materials Data on YCoF5 by Materials Project". United States. doi:https://doi.org/10.17188/1320603. https://www.osti.gov/servlets/purl/1320603. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1320603,
title = {Materials Data on YCoF5 by Materials Project},
author = {The Materials Project},
abstractNote = {YCoF5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with two equivalent YF6 octahedra and corners with six equivalent CoF6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are a spread of Y–F bond distances ranging from 2.11–2.20 Å. Co2+ is bonded to six F1- atoms to form distorted CoF6 octahedra that share corners with six equivalent YF6 octahedra and edges with two equivalent CoF6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are two shorter (1.89 Å) and four longer (2.46 Å) Co–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Co2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Co2+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one Y3+ and one Co2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Co2+ atoms. The F–Y bond length is 2.19 Å. Both F–Co bond lengths are 2.46 Å.},
doi = {10.17188/1320603},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}