Materials Data on Al2CoCl8 by Materials Project

doi:10.17188/1264761

Title: Materials Data on Al2CoCl8 by Materials Project

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Abstract

CoAl2Cl8 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two CoAl2Cl8 ribbons oriented in the (0, 0, 1) direction. Co2+ is bonded to six Cl1- atoms to form CoCl6 octahedra that share corners with two equivalent AlCl4 tetrahedra and edges with two equivalent AlCl4 tetrahedra. There are two shorter (2.46 Å) and four longer (2.48 Å) Co–Cl bond lengths. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one CoCl6 octahedra and an edgeedge with one CoCl6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.10 Å) and three longer (2.19 Å) Al–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to one Co2+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Co2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Co2+ and one Al3+ atom.

Publication Date:: 2020-07-20

Other Number(s):: mp-540759

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Al-Cl-Co; Al2CoCl8; crystal structure

OSTI Identifier:: 1264761

DOI:: https://doi.org/10.17188/1264761

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                    Materials Data on Al2CoCl8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1264761.

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                    Materials Data on Al2CoCl8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1264761

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                    2020.  
"Materials Data on Al2CoCl8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1264761.  https://www.osti.gov/servlets/purl/1264761. Pub date:Mon Jul 20 04:00:00 UTC 2020

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@article{osti_1264761,

  title        = {Materials Data on Al2CoCl8 by Materials Project},

  
  abstractNote = {CoAl2Cl8 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two CoAl2Cl8 ribbons oriented in the (0, 0, 1) direction. Co2+ is bonded to six Cl1- atoms to form CoCl6 octahedra that share corners with two equivalent AlCl4 tetrahedra and edges with two equivalent AlCl4 tetrahedra. There are two shorter (2.46 Å) and four longer (2.48 Å) Co–Cl bond lengths. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one CoCl6 octahedra and an edgeedge with one CoCl6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.10 Å) and three longer (2.19 Å) Al–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to one Co2+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Co2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Co2+ and one Al3+ atom.},

  doi          = {10.17188/1264761},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1264761

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