Materials Data on FeH2Cl5O3 by Materials Project

doi:10.17188/1738726

Title: Materials Data on FeH2Cl5O3 by Materials Project

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Abstract

FeH2O3Cl5 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four FeH2O3Cl5 ribbons oriented in the (0, 1, 0) direction. Fe is bonded in a distorted tetrahedral geometry to one O and three Cl atoms. The Fe–O bond length is 1.89 Å. There are one shorter (2.21 Å) and two longer (2.30 Å) Fe–Cl bond lengths. H is bonded in a single-bond geometry to one O and one Cl atom. The H–O bond length is 1.03 Å. The H–Cl bond length is 1.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Fe and one Cl atom. The O–Cl bond length is 1.69 Å. In the second O site, O is bonded in a distorted single-bond geometry to one H and one Cl atom. The O–Cl bond length is 1.62 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Fe atom. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent O atoms. In the third Cl site, Cl is bonded in an L-shaped geometry tomore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1182106

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; FeH2Cl5O3; Cl-Fe-H-O

OSTI Identifier:: 1738726

DOI:: https://doi.org/10.17188/1738726

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                    The Materials Project. Materials Data on FeH2Cl5O3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738726.

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                    The Materials Project. Materials Data on FeH2Cl5O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738726

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                    The Materials Project. 2020.  
"Materials Data on FeH2Cl5O3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738726.  https://www.osti.gov/servlets/purl/1738726. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1738726,

  title        = {Materials Data on FeH2Cl5O3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {FeH2O3Cl5 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four FeH2O3Cl5 ribbons oriented in the (0, 1, 0) direction. Fe is bonded in a distorted tetrahedral geometry to one O and three Cl atoms. The Fe–O bond length is 1.89 Å. There are one shorter (2.21 Å) and two longer (2.30 Å) Fe–Cl bond lengths. H is bonded in a single-bond geometry to one O and one Cl atom. The H–O bond length is 1.03 Å. The H–Cl bond length is 1.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Fe and one Cl atom. The O–Cl bond length is 1.69 Å. In the second O site, O is bonded in a distorted single-bond geometry to one H and one Cl atom. The O–Cl bond length is 1.62 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Fe atom. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent O atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to one Fe and one H atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one O atom.},

  doi          = {10.17188/1738726},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1738726

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