Materials Data on KAl2Br7 by Materials Project

doi:10.17188/1205313

Title: Materials Data on KAl2Br7 by Materials Project

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Abstract

KAl2Br7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of K–Br bond distances ranging from 3.43–3.83 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Br1- atoms to form corner-sharing AlBr4 tetrahedra. There are a spread of Al–Br bond distances ranging from 2.30–2.47 Å. In the second Al3+ site, Al3+ is bonded to four Br1- atoms to form corner-sharing AlBr4 tetrahedra. There are a spread of Al–Br bond distances ranging from 2.30–2.45 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one K1+ and one Al3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one K1+ and one Al3+ atom. In the third Br1- site, Br1- is bonded in a water-like geometry to two Al3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Al3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one K1+ and onemore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-30978

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; KAl2Br7; Al-Br-K

OSTI Identifier:: 1205313

DOI:: https://doi.org/10.17188/1205313

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                    The Materials Project. Materials Data on KAl2Br7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205313.

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                    The Materials Project. Materials Data on KAl2Br7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205313

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                    The Materials Project. 2020.  
"Materials Data on KAl2Br7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205313.  https://www.osti.gov/servlets/purl/1205313. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1205313,

  title        = {Materials Data on KAl2Br7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KAl2Br7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of K–Br bond distances ranging from 3.43–3.83 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Br1- atoms to form corner-sharing AlBr4 tetrahedra. There are a spread of Al–Br bond distances ranging from 2.30–2.47 Å. In the second Al3+ site, Al3+ is bonded to four Br1- atoms to form corner-sharing AlBr4 tetrahedra. There are a spread of Al–Br bond distances ranging from 2.30–2.45 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one K1+ and one Al3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one K1+ and one Al3+ atom. In the third Br1- site, Br1- is bonded in a water-like geometry to two Al3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Al3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one K1+ and one Al3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one K1+ and one Al3+ atom. In the seventh Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one K1+ and one Al3+ atom.},

  doi          = {10.17188/1205313},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1205313

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