Materials Data on Ca(AlCl4)2 by Materials Project

doi:10.17188/1275869

Title: Materials Data on Ca(AlCl4)2 by Materials Project

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Abstract

Ca(AlCl4)2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional and consists of two Ca(AlCl4)2 frameworks. Ca2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are four shorter (2.83 Å) and four longer (3.17 Å) Ca–Cl bond lengths. Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.15 Å) and two longer (2.17 Å) Al–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ca2+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Ca2+ and one Al3+ atom.

Authors:: The Materials Project

Publication Date:: Thu May 11 00:00:00 EDT 2017

Other Number(s):: mp-570703

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; Ca(AlCl4)2; Al-Ca-Cl

OSTI Identifier:: 1275869

DOI:: https://doi.org/10.17188/1275869

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                    The Materials Project. Materials Data on Ca(AlCl4)2 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1275869.

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                    The Materials Project. Materials Data on Ca(AlCl4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275869

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                    The Materials Project. 2017.  
"Materials Data on Ca(AlCl4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275869.  https://www.osti.gov/servlets/purl/1275869. Pub date:Thu May 11 00:00:00 EDT 2017

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@article{osti_1275869,

  title        = {Materials Data on Ca(AlCl4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca(AlCl4)2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional and consists of two Ca(AlCl4)2 frameworks. Ca2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are four shorter (2.83 Å) and four longer (3.17 Å) Ca–Cl bond lengths. Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.15 Å) and two longer (2.17 Å) Al–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ca2+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Ca2+ and one Al3+ atom.},

  doi          = {10.17188/1275869},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu May 11 00:00:00 EDT 2017},

  month        = {Thu May 11 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1275869

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