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Title: Materials Data on Rb3FeF3 by Materials Project

Abstract

Rb3FeF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Rb sites. In the first Rb site, Rb is bonded in a 5-coordinate geometry to five F atoms. There are a spread of Rb–F bond distances ranging from 2.95–3.35 Å. In the second Rb site, Rb is bonded in a T-shaped geometry to three F atoms. There are a spread of Rb–F bond distances ranging from 2.64–2.80 Å. In the third Rb site, Rb is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Rb–F bond distances ranging from 2.87–3.38 Å. In the fourth Rb site, Rb is bonded in a T-shaped geometry to three F atoms. There are a spread of Rb–F bond distances ranging from 2.64–2.76 Å. In the fifth Rb site, Rb is bonded in a 5-coordinate geometry to five F atoms. There are a spread of Rb–F bond distances ranging from 2.92–3.24 Å. In the sixth Rb site, Rb is bonded in a 5-coordinate geometry to five F atoms. There are a spread of Rb–F bond distances ranging from 2.99–3.28 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bondedmore » in a T-shaped geometry to three F atoms. There are a spread of Fe–F bond distances ranging from 2.12–2.14 Å. In the second Fe site, Fe is bonded in a T-shaped geometry to three F atoms. There are a spread of Fe–F bond distances ranging from 2.13–2.16 Å. There are six inequivalent F sites. In the first F site, F is bonded to five Rb and one Fe atom to form distorted corner-sharing FRb5Fe octahedra. The corner-sharing octahedral tilt angles are 8°. In the second F site, F is bonded in a 6-coordinate geometry to five Rb and one Fe atom. In the third F site, F is bonded in a 5-coordinate geometry to four Rb and one Fe atom. In the fourth F site, F is bonded in a 6-coordinate geometry to five Rb and one Fe atom. In the fifth F site, F is bonded in a 4-coordinate geometry to three Rb and one Fe atom. In the sixth F site, F is bonded in a 6-coordinate geometry to five Rb and one Fe atom.« less

Authors:
Publication Date:
Other Number(s):
mp-698616
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; Rb3FeF3; F-Fe-Rb
OSTI Identifier:
1285399
DOI:
https://doi.org/10.17188/1285399

Citation Formats

The Materials Project. Materials Data on Rb3FeF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285399.
The Materials Project. Materials Data on Rb3FeF3 by Materials Project. United States. doi:https://doi.org/10.17188/1285399
The Materials Project. 2020. "Materials Data on Rb3FeF3 by Materials Project". United States. doi:https://doi.org/10.17188/1285399. https://www.osti.gov/servlets/purl/1285399. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1285399,
title = {Materials Data on Rb3FeF3 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb3FeF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Rb sites. In the first Rb site, Rb is bonded in a 5-coordinate geometry to five F atoms. There are a spread of Rb–F bond distances ranging from 2.95–3.35 Å. In the second Rb site, Rb is bonded in a T-shaped geometry to three F atoms. There are a spread of Rb–F bond distances ranging from 2.64–2.80 Å. In the third Rb site, Rb is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Rb–F bond distances ranging from 2.87–3.38 Å. In the fourth Rb site, Rb is bonded in a T-shaped geometry to three F atoms. There are a spread of Rb–F bond distances ranging from 2.64–2.76 Å. In the fifth Rb site, Rb is bonded in a 5-coordinate geometry to five F atoms. There are a spread of Rb–F bond distances ranging from 2.92–3.24 Å. In the sixth Rb site, Rb is bonded in a 5-coordinate geometry to five F atoms. There are a spread of Rb–F bond distances ranging from 2.99–3.28 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a T-shaped geometry to three F atoms. There are a spread of Fe–F bond distances ranging from 2.12–2.14 Å. In the second Fe site, Fe is bonded in a T-shaped geometry to three F atoms. There are a spread of Fe–F bond distances ranging from 2.13–2.16 Å. There are six inequivalent F sites. In the first F site, F is bonded to five Rb and one Fe atom to form distorted corner-sharing FRb5Fe octahedra. The corner-sharing octahedral tilt angles are 8°. In the second F site, F is bonded in a 6-coordinate geometry to five Rb and one Fe atom. In the third F site, F is bonded in a 5-coordinate geometry to four Rb and one Fe atom. In the fourth F site, F is bonded in a 6-coordinate geometry to five Rb and one Fe atom. In the fifth F site, F is bonded in a 4-coordinate geometry to three Rb and one Fe atom. In the sixth F site, F is bonded in a 6-coordinate geometry to five Rb and one Fe atom.},
doi = {10.17188/1285399},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}