Materials Data on K3AlBr6 by Materials Project

doi:10.17188/1740538

Title: Materials Data on K3AlBr6 by Materials Project

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Abstract

K3AlBr6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent KBr6 octahedra, and faces with four equivalent AlBr6 octahedra. All K–Br bond lengths are 3.99 Å. In the second K1+ site, K1+ is bonded to six equivalent Br1- atoms to form KBr6 octahedra that share corners with six equivalent AlBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Br bond lengths are 3.11 Å. Al3+ is bonded to six equivalent Br1- atoms to form AlBr6 octahedra that share corners with six equivalent KBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Br bond lengths are 2.52 Å. Br1- is bonded in a distorted linear geometry to five K1+ and one Al3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1111185

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; K3AlBr6; Al-Br-K

OSTI Identifier:: 1740538

DOI:: https://doi.org/10.17188/1740538

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                    The Materials Project. Materials Data on K3AlBr6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740538.

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                    The Materials Project. Materials Data on K3AlBr6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740538

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                    The Materials Project. 2020.  
"Materials Data on K3AlBr6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740538.  https://www.osti.gov/servlets/purl/1740538. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1740538,

  title        = {Materials Data on K3AlBr6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3AlBr6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent KBr6 octahedra, and faces with four equivalent AlBr6 octahedra. All K–Br bond lengths are 3.99 Å. In the second K1+ site, K1+ is bonded to six equivalent Br1- atoms to form KBr6 octahedra that share corners with six equivalent AlBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Br bond lengths are 3.11 Å. Al3+ is bonded to six equivalent Br1- atoms to form AlBr6 octahedra that share corners with six equivalent KBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Br bond lengths are 2.52 Å. Br1- is bonded in a distorted linear geometry to five K1+ and one Al3+ atom.},

  doi          = {10.17188/1740538},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1740538

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