Materials Data on KBi6ClO9 by Materials Project

doi:10.17188/1269683

Title: Materials Data on KBi6ClO9 by Materials Project

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Abstract

KBi6O9Cl crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to six equivalent O2- and two equivalent Cl1- atoms. All K–O bond lengths are 2.85 Å. Both K–Cl bond lengths are 3.77 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.16 Å) and two longer (2.28 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.15–2.37 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded to one K1+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OKBi3 trigonal pyramids. Cl1- is bonded in a 2-coordinate geometry to two equivalent K1+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-557071

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; KBi6ClO9; Bi-Cl-K-O

OSTI Identifier:: 1269683

DOI:: https://doi.org/10.17188/1269683

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                    The Materials Project. Materials Data on KBi6ClO9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269683.

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                    The Materials Project. Materials Data on KBi6ClO9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269683

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                    The Materials Project. 2020.  
"Materials Data on KBi6ClO9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269683.  https://www.osti.gov/servlets/purl/1269683. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1269683,

  title        = {Materials Data on KBi6ClO9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KBi6O9Cl crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to six equivalent O2- and two equivalent Cl1- atoms. All K–O bond lengths are 2.85 Å. Both K–Cl bond lengths are 3.77 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.16 Å) and two longer (2.28 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.15–2.37 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded to one K1+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OKBi3 trigonal pyramids. Cl1- is bonded in a 2-coordinate geometry to two equivalent K1+ atoms.},

  doi          = {10.17188/1269683},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1269683

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