Materials Data on Cs2CrH8Cl5O4 by Materials Project

doi:10.17188/1695452

Title: Materials Data on Cs2CrH8Cl5O4 by Materials Project

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Abstract

Cs2CrH8O4Cl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a distorted body-centered cubic geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.55–3.79 Å. Cr3+ is bonded in an octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.04 Å) and two longer (2.05 Å) Cr–O bond lengths. Both Cr–Cl bond lengths are 2.34 Å. There are four inequivalent H1+ sites. In the first 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 2.04 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. 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 1.01 Å. The H–Cl bond length is 2.05 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent O2- sites. In the firstmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-1202581

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; Cs2CrH8Cl5O4; Cl-Cr-Cs-H-O

OSTI Identifier:: 1695452

DOI:: https://doi.org/10.17188/1695452

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                    The Materials Project. Materials Data on Cs2CrH8Cl5O4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1695452.

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                    The Materials Project. Materials Data on Cs2CrH8Cl5O4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1695452

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                    The Materials Project. 2020.  
"Materials Data on Cs2CrH8Cl5O4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1695452.  https://www.osti.gov/servlets/purl/1695452. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1695452,

  title        = {Materials Data on Cs2CrH8Cl5O4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2CrH8O4Cl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a distorted body-centered cubic geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.55–3.79 Å. Cr3+ is bonded in an octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.04 Å) and two longer (2.05 Å) Cr–O bond lengths. Both Cr–Cl bond lengths are 2.34 Å. There are four inequivalent H1+ sites. In the first 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 2.04 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. 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 1.01 Å. The H–Cl bond length is 2.05 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and two H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two H1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Cr3+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ atoms.},

  doi          = {10.17188/1695452},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1695452

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