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Title: Materials Data on Fe3H4(OF4)2 by Materials Project

Abstract

Fe3F8(H2O)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to two equivalent O2- and four equivalent F1- atoms to form corner-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles are 40°. Both Fe–O bond lengths are 2.12 Å. All Fe–F bond lengths are 2.12 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 20–40°. There are a spread of Fe–F bond distances ranging from 1.95–1.97 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted water-like geometry to one Fe+2.67+ and two equivalent H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Fe+2.67+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe+2.67+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe+2.67+ atoms.

Publication Date:
Other Number(s):
mp-743794
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; Fe3H4(OF4)2; F-Fe-H-O
OSTI Identifier:
1288087
DOI:
https://doi.org/10.17188/1288087

Citation Formats

The Materials Project. Materials Data on Fe3H4(OF4)2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1288087.
The Materials Project. Materials Data on Fe3H4(OF4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1288087
The Materials Project. 2017. "Materials Data on Fe3H4(OF4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1288087. https://www.osti.gov/servlets/purl/1288087. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1288087,
title = {Materials Data on Fe3H4(OF4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3F8(H2O)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to two equivalent O2- and four equivalent F1- atoms to form corner-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles are 40°. Both Fe–O bond lengths are 2.12 Å. All Fe–F bond lengths are 2.12 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 20–40°. There are a spread of Fe–F bond distances ranging from 1.95–1.97 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted water-like geometry to one Fe+2.67+ and two equivalent H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Fe+2.67+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe+2.67+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe+2.67+ atoms.},
doi = {10.17188/1288087},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}