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Title: Materials Data on YMnF5 by Materials Project

Abstract

YMnF5 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 MnF6 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are two shorter (2.12 Å) and four longer (2.20 Å) Y–F bond lengths. Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with six equivalent YF6 octahedra and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are two shorter (1.98 Å) and four longer (2.50 Å) Mn–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Y3+ and one Mn2+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Mn2+ atoms. The F–Y bond length ismore » 2.20 Å. Both F–Mn bond lengths are 2.50 Å.« less

Authors:
Publication Date:
Other Number(s):
mvc-3272
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; YMnF5; F-Mn-Y
OSTI Identifier:
1320507
DOI:
https://doi.org/10.17188/1320507

Citation Formats

The Materials Project. Materials Data on YMnF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1320507.
The Materials Project. Materials Data on YMnF5 by Materials Project. United States. doi:https://doi.org/10.17188/1320507
The Materials Project. 2020. "Materials Data on YMnF5 by Materials Project". United States. doi:https://doi.org/10.17188/1320507. https://www.osti.gov/servlets/purl/1320507. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1320507,
title = {Materials Data on YMnF5 by Materials Project},
author = {The Materials Project},
abstractNote = {YMnF5 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 MnF6 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are two shorter (2.12 Å) and four longer (2.20 Å) Y–F bond lengths. Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with six equivalent YF6 octahedra and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are two shorter (1.98 Å) and four longer (2.50 Å) Mn–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Y3+ and one Mn2+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Mn2+ atoms. The F–Y bond length is 2.20 Å. Both F–Mn bond lengths are 2.50 Å.},
doi = {10.17188/1320507},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}