Materials Data on Li2CrH8Cl5O4 by Materials Project

doi:10.17188/1300004

Title: Materials Data on Li2CrH8Cl5O4 by Materials Project

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Abstract

Li2CrH8O4Cl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There are a spread of Li–Cl bond distances ranging from 2.37–2.41 Å. Cr3+ is bonded in an octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.01 Å) and two longer (2.05 Å) Cr–O bond lengths. Both Cr–Cl bond lengths are 2.36 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 2.08 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 1.00 Å. The H–Cl bond length is 2.12 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 1.01 Å. The H–Cl bond length is 1.99 Å.more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-770676

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; Li2CrH8Cl5O4; Cl-Cr-H-Li-O

OSTI Identifier:: 1300004

DOI:: https://doi.org/10.17188/1300004

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                    The Materials Project. Materials Data on Li2CrH8Cl5O4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1300004.

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                    The Materials Project. Materials Data on Li2CrH8Cl5O4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1300004

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                    The Materials Project. 2020.  
"Materials Data on Li2CrH8Cl5O4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1300004.  https://www.osti.gov/servlets/purl/1300004. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1300004,

  title        = {Materials Data on Li2CrH8Cl5O4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2CrH8O4Cl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There are a spread of Li–Cl bond distances ranging from 2.37–2.41 Å. Cr3+ is bonded in an octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.01 Å) and two longer (2.05 Å) Cr–O bond lengths. Both Cr–Cl bond lengths are 2.36 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 2.08 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 1.00 Å. The H–Cl bond length is 2.12 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 1.01 Å. The H–Cl bond length is 1.99 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 water-like geometry to one Li1+ and one Cr3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one H1+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four H1+ atoms.},

  doi          = {10.17188/1300004},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1300004

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