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Title: Materials Data on Fe2C4Cl2O9 by Materials Project

Abstract

Fe2C4O9Cl2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Fe2+ is bonded to five O2- and one Cl1- atom to form corner-sharing FeClO5 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Fe–O bond distances ranging from 1.82–2.05 Å. The Fe–Cl bond length is 2.22 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Fe2+ and one C4+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Fe2+ and one C4+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Fe2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one C4+ atom.more » In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Fe2+ atoms. Cl1- is bonded in a single-bond geometry to one Fe2+ atom.« less

Publication Date:
Other Number(s):
mp-1181787
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; Fe2C4Cl2O9; C-Cl-Fe-O
OSTI Identifier:
1685674
DOI:
https://doi.org/10.17188/1685674

Citation Formats

The Materials Project. Materials Data on Fe2C4Cl2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685674.
The Materials Project. Materials Data on Fe2C4Cl2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1685674
The Materials Project. 2020. "Materials Data on Fe2C4Cl2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1685674. https://www.osti.gov/servlets/purl/1685674. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1685674,
title = {Materials Data on Fe2C4Cl2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe2C4O9Cl2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Fe2+ is bonded to five O2- and one Cl1- atom to form corner-sharing FeClO5 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Fe–O bond distances ranging from 1.82–2.05 Å. The Fe–Cl bond length is 2.22 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Fe2+ and one C4+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Fe2+ and one C4+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Fe2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Fe2+ atoms. Cl1- is bonded in a single-bond geometry to one Fe2+ atom.},
doi = {10.17188/1685674},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}