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Title: Materials Data on RbFeH4Cl3O2 by Materials Project

Abstract

RbFeH4O2Cl3 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.39–3.64 Å. Fe2+ is bonded to two equivalent O2- and four Cl1- atoms to form corner-sharing FeCl4O2 octahedra. The corner-sharing octahedral tilt angles are 54°. Both Fe–O bond lengths are 2.15 Å. There are two shorter (2.53 Å) and two longer (2.55 Å) Fe–Cl bond lengths. There are two 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two equivalent Fe2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Fe2+ atom.

Authors:
Publication Date:
Other Number(s):
mp-745034
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; RbFeH4Cl3O2; Cl-Fe-H-O-Rb
OSTI Identifier:
1288374
DOI:
https://doi.org/10.17188/1288374

Citation Formats

The Materials Project. Materials Data on RbFeH4Cl3O2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288374.
The Materials Project. Materials Data on RbFeH4Cl3O2 by Materials Project. United States. doi:https://doi.org/10.17188/1288374
The Materials Project. 2020. "Materials Data on RbFeH4Cl3O2 by Materials Project". United States. doi:https://doi.org/10.17188/1288374. https://www.osti.gov/servlets/purl/1288374. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1288374,
title = {Materials Data on RbFeH4Cl3O2 by Materials Project},
author = {The Materials Project},
abstractNote = {RbFeH4O2Cl3 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.39–3.64 Å. Fe2+ is bonded to two equivalent O2- and four Cl1- atoms to form corner-sharing FeCl4O2 octahedra. The corner-sharing octahedral tilt angles are 54°. Both Fe–O bond lengths are 2.15 Å. There are two shorter (2.53 Å) and two longer (2.55 Å) Fe–Cl bond lengths. There are two 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two equivalent Fe2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Fe2+ atom.},
doi = {10.17188/1288374},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}