Materials Data on KInBr3 by Materials Project

doi:10.17188/1202615

Title: Materials Data on KInBr3 by Materials Project

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Abstract

KInBr3 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one KInBr3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted q6 geometry to nine Br1- atoms. There are a spread of K–Br bond distances ranging from 3.55–3.63 Å. In the second K1+ site, K1+ is bonded in a distorted octahedral geometry to six Br1- atoms. All K–Br bond lengths are 3.39 Å. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded in a distorted T-shaped geometry to three equivalent Br1- atoms. All In–Br bond lengths are 2.64 Å. In the second In2+ site, In2+ is bonded in a distorted T-shaped geometry to three equivalent Br1- atoms. All In–Br bond lengths are 2.63 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three K1+ and one In2+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two K1+ and one In2+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-28529

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; KInBr3; Br-In-K

OSTI Identifier:: 1202615

DOI:: https://doi.org/10.17188/1202615

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                    The Materials Project. Materials Data on KInBr3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202615.

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                    The Materials Project. Materials Data on KInBr3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202615

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                    The Materials Project. 2020.  
"Materials Data on KInBr3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202615.  https://www.osti.gov/servlets/purl/1202615. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1202615,

  title        = {Materials Data on KInBr3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KInBr3 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one KInBr3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted q6 geometry to nine Br1- atoms. There are a spread of K–Br bond distances ranging from 3.55–3.63 Å. In the second K1+ site, K1+ is bonded in a distorted octahedral geometry to six Br1- atoms. All K–Br bond lengths are 3.39 Å. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded in a distorted T-shaped geometry to three equivalent Br1- atoms. All In–Br bond lengths are 2.64 Å. In the second In2+ site, In2+ is bonded in a distorted T-shaped geometry to three equivalent Br1- atoms. All In–Br bond lengths are 2.63 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three K1+ and one In2+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two K1+ and one In2+ atom.},

  doi          = {10.17188/1202615},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1202615

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