Materials Data on RbFeH4Cl3O2 by Materials Project

doi:10.17188/1288374

Title: Materials Data on RbFeH4Cl3O2 by Materials Project

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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:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

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

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                    The Materials Project. Materials Data on RbFeH4Cl3O2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288374.

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                    The Materials Project. Materials Data on RbFeH4Cl3O2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288374

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                    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

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@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         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1288374

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