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Title: Materials Data on Rb2FeF4 by Materials Project

Abstract

Rb2FeF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.83–3.05 Å. Fe2+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.06 Å) and four longer (2.16 Å) Fe–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Rb1+ and two equivalent Fe2+ atoms to form a mixture of distorted face, edge, and corner-sharing FRb4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second F1- site, F1- is bonded to five equivalent Rb1+ and one Fe2+ atom to form distorted FRb5Fe octahedra that share corners with seventeen FRb4Fe2 octahedra, edges with eight equivalent FRb5Fe octahedra, and faces with four equivalent FRb4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°.

Authors:
Publication Date:
Other Number(s):
mp-1206640
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; Rb2FeF4; F-Fe-Rb
OSTI Identifier:
1683188
DOI:
https://doi.org/10.17188/1683188

Citation Formats

The Materials Project. Materials Data on Rb2FeF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1683188.
The Materials Project. Materials Data on Rb2FeF4 by Materials Project. United States. doi:https://doi.org/10.17188/1683188
The Materials Project. 2020. "Materials Data on Rb2FeF4 by Materials Project". United States. doi:https://doi.org/10.17188/1683188. https://www.osti.gov/servlets/purl/1683188. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1683188,
title = {Materials Data on Rb2FeF4 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb2FeF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.83–3.05 Å. Fe2+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.06 Å) and four longer (2.16 Å) Fe–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Rb1+ and two equivalent Fe2+ atoms to form a mixture of distorted face, edge, and corner-sharing FRb4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second F1- site, F1- is bonded to five equivalent Rb1+ and one Fe2+ atom to form distorted FRb5Fe octahedra that share corners with seventeen FRb4Fe2 octahedra, edges with eight equivalent FRb5Fe octahedra, and faces with four equivalent FRb4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°.},
doi = {10.17188/1683188},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}