Materials Data on KSbC6Br5 by Materials Project

doi:10.17188/1752876

Title: Materials Data on KSbC6Br5 by Materials Project

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Abstract

KSbBr5(C)6 crystallizes in the orthorhombic P2_12_12 space group. The structure is two-dimensional and consists of two benzene molecules and one KSbBr5 sheet oriented in the (0, 0, 1) direction. In the KSbBr5 sheet, K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.46–3.75 Å. Sb3+ is bonded in a square pyramidal geometry to five Br1- atoms. There are a spread of Sb–Br bond distances ranging from 2.61–2.69 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent K1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing BrK4Sb square pyramids. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to one K1+ and one Sb3+ atom. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to one K1+ and one Sb3+ atom.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1193058

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; KSbC6Br5; Br-C-K-Sb

OSTI Identifier:: 1752876

DOI:: https://doi.org/10.17188/1752876

Citation Formats


                    The Materials Project. Materials Data on KSbC6Br5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1752876.

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                    The Materials Project. Materials Data on KSbC6Br5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1752876

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                    The Materials Project. 2020.  
"Materials Data on KSbC6Br5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1752876.  https://www.osti.gov/servlets/purl/1752876. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1752876,

  title        = {Materials Data on KSbC6Br5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KSbBr5(C)6 crystallizes in the orthorhombic P2_12_12 space group. The structure is two-dimensional and consists of two benzene molecules and one KSbBr5 sheet oriented in the (0, 0, 1) direction. In the KSbBr5 sheet, K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.46–3.75 Å. Sb3+ is bonded in a square pyramidal geometry to five Br1- atoms. There are a spread of Sb–Br bond distances ranging from 2.61–2.69 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent K1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing BrK4Sb square pyramids. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to one K1+ and one Sb3+ atom. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to one K1+ and one Sb3+ atom.},

  doi          = {10.17188/1752876},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1752876

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