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Title: Materials Data on FeH8(ClO2)2 by Materials Project

Abstract

FeCl2(H2O)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe2+ is bonded in a distorted octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.12 Å) and two longer (2.21 Å) Fe–O bond lengths. Both Fe–Cl bond lengths are 2.53 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.10 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 0.99 Å. The H–Cl bond length is 2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms. In the second O2- site, O2- ismore » bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms. Cl1- is bonded in a 1-coordinate geometry to one Fe2+ and two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-743178
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; FeH8(ClO2)2; Cl-Fe-H-O
OSTI Identifier:
1287973
DOI:
https://doi.org/10.17188/1287973

Citation Formats

The Materials Project. Materials Data on FeH8(ClO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287973.
The Materials Project. Materials Data on FeH8(ClO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1287973
The Materials Project. 2020. "Materials Data on FeH8(ClO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1287973. https://www.osti.gov/servlets/purl/1287973. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1287973,
title = {Materials Data on FeH8(ClO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {FeCl2(H2O)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe2+ is bonded in a distorted octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.12 Å) and two longer (2.21 Å) Fe–O bond lengths. Both Fe–Cl bond lengths are 2.53 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.10 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 0.99 Å. The H–Cl bond length is 2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms. Cl1- is bonded in a 1-coordinate geometry to one Fe2+ and two H1+ atoms.},
doi = {10.17188/1287973},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}