DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Cs2FeF5 by Materials Project

Abstract

Cs2FeF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.01–3.28 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.09–3.62 Å. Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–F bond distances ranging from 1.92–2.11 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to five Cs1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a linear geometry to four Cs1+ and two equivalent Fe3+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Fe3+ atom.

Publication Date:
Other Number(s):
mp-1213714
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Cs2FeF5; Cs-F-Fe
OSTI Identifier:
1752885
DOI:
https://doi.org/10.17188/1752885

Citation Formats

The Materials Project. Materials Data on Cs2FeF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1752885.
The Materials Project. Materials Data on Cs2FeF5 by Materials Project. United States. doi:https://doi.org/10.17188/1752885
The Materials Project. 2020. "Materials Data on Cs2FeF5 by Materials Project". United States. doi:https://doi.org/10.17188/1752885. https://www.osti.gov/servlets/purl/1752885. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1752885,
title = {Materials Data on Cs2FeF5 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2FeF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.01–3.28 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.09–3.62 Å. Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–F bond distances ranging from 1.92–2.11 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to five Cs1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a linear geometry to four Cs1+ and two equivalent Fe3+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Fe3+ atom.},
doi = {10.17188/1752885},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}