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Title: Materials Data on YCrF5 by Materials Project

Abstract

YCrF5 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 CrF6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are two shorter (2.12 Å) and four longer (2.19 Å) Y–F bond lengths. Cr2+ is bonded to six F1- atoms to form distorted CrF6 octahedra that share corners with six equivalent YF6 octahedra and edges with two equivalent CrF6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are two shorter (1.96 Å) and four longer (2.47 Å) Cr–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 Cr2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Cr2+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one Y3+ and one Cr2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fifth F1- site,more » F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Cr2+ atoms. The F–Y bond length is 2.19 Å. Both F–Cr bond lengths are 2.47 Å.« less

Authors:
Publication Date:
Other Number(s):
mvc-3449
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; YCrF5; Cr-F-Y
OSTI Identifier:
1320575
DOI:
https://doi.org/10.17188/1320575

Citation Formats

The Materials Project. Materials Data on YCrF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1320575.
The Materials Project. Materials Data on YCrF5 by Materials Project. United States. doi:https://doi.org/10.17188/1320575
The Materials Project. 2020. "Materials Data on YCrF5 by Materials Project". United States. doi:https://doi.org/10.17188/1320575. https://www.osti.gov/servlets/purl/1320575. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1320575,
title = {Materials Data on YCrF5 by Materials Project},
author = {The Materials Project},
abstractNote = {YCrF5 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 CrF6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are two shorter (2.12 Å) and four longer (2.19 Å) Y–F bond lengths. Cr2+ is bonded to six F1- atoms to form distorted CrF6 octahedra that share corners with six equivalent YF6 octahedra and edges with two equivalent CrF6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are two shorter (1.96 Å) and four longer (2.47 Å) Cr–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 Cr2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Cr2+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one Y3+ and one Cr2+ 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 Cr2+ atoms. The F–Y bond length is 2.19 Å. Both F–Cr bond lengths are 2.47 Å.},
doi = {10.17188/1320575},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}