Materials Data on KBiF6 by Materials Project

doi:10.17188/1269975

Title: Materials Data on KBiF6 by Materials Project

Abstract

KBiF6 crystallizes in the tetragonal P-4c2 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.65 Å) and four longer (3.12 Å) K–F bond lengths. Bi5+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.05 Å) and two longer (2.06 Å) Bi–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Bi5+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Bi5+ atom.

Publication Date:: 2020-04-29

Other Number(s):: mp-557724

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; KBiF6; Bi-F-K

OSTI Identifier:: 1269975

DOI:: 10.17188/1269975

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                    The Materials Project. Materials Data on KBiF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269975.

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                    The Materials Project. Materials Data on KBiF6 by Materials Project.  United States.  doi:10.17188/1269975.

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                    The Materials Project. 2020.  
"Materials Data on KBiF6 by Materials Project".  United States.  doi:10.17188/1269975.  https://www.osti.gov/servlets/purl/1269975. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1269975,

  title        = {Materials Data on KBiF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KBiF6 crystallizes in the tetragonal P-4c2 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.65 Å) and four longer (3.12 Å) K–F bond lengths. Bi5+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.05 Å) and two longer (2.06 Å) Bi–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Bi5+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Bi5+ atom.},

  doi          = {10.17188/1269975},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)