Materials Data on KBiF4 by Materials Project

doi:10.17188/1283164

Title: Materials Data on KBiF4 by Materials Project

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Abstract

KBiF4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of K–F bond distances ranging from 2.51–2.71 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of K–F bond distances ranging from 2.62–2.91 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.12–2.90 Å. In the second Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Bi–F bond distances ranging from 2.27–2.67 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to four K1+ atoms to form corner-sharing FK4 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two equivalent Bi3+ atoms. Inmore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-676778

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; KBiF4; Bi-F-K

OSTI Identifier:: 1283164

DOI:: https://doi.org/10.17188/1283164

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                    The Materials Project. Materials Data on KBiF4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283164.

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                    The Materials Project. Materials Data on KBiF4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283164

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                    The Materials Project. 2020.  
"Materials Data on KBiF4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283164.  https://www.osti.gov/servlets/purl/1283164. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1283164,

  title        = {Materials Data on KBiF4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KBiF4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of K–F bond distances ranging from 2.51–2.71 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of K–F bond distances ranging from 2.62–2.91 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.12–2.90 Å. In the second Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Bi–F bond distances ranging from 2.27–2.67 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to four K1+ atoms to form corner-sharing FK4 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two equivalent Bi3+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one K1+ and three equivalent Bi3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two equivalent Bi3+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the eighth F1- site, F1- is bonded to three equivalent K1+ and one Bi3+ atom to form distorted corner-sharing FK3Bi tetrahedra.},

  doi          = {10.17188/1283164},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1283164

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