Materials Data on K5Cr10F31 by Materials Project

doi:10.17188/1672238

Title: Materials Data on K5Cr10F31 by Materials Project

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Abstract

K5Cr10F31 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.72–3.04 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.72–3.08 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.69–3.29 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.72–3.10 Å. In the fifth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.63–3.28 Å. In the sixth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.75–2.92 Å. In the seventh K1+ site, K1+ is bonded in a 8-coordinate geometry to eightmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1182535

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; K5Cr10F31; Cr-F-K

OSTI Identifier:: 1672238

DOI:: https://doi.org/10.17188/1672238

Citation Formats


                    The Materials Project. Materials Data on K5Cr10F31 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1672238.

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                    The Materials Project. Materials Data on K5Cr10F31 by Materials Project.  United States.  doi:https://doi.org/10.17188/1672238

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                    The Materials Project. 2019.  
"Materials Data on K5Cr10F31 by Materials Project".  United States.  doi:https://doi.org/10.17188/1672238.  https://www.osti.gov/servlets/purl/1672238. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1672238,

  title        = {Materials Data on K5Cr10F31 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K5Cr10F31 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.72–3.04 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.72–3.08 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.69–3.29 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.72–3.10 Å. In the fifth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.63–3.28 Å. In the sixth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.75–2.92 Å. In the seventh K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.69–2.95 Å. In the eighth K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.73–2.91 Å. In the ninth K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.68–2.81 Å. In the tenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.64–3.29 Å. In the eleventh K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.69–2.92 Å. In the twelfth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.70–2.97 Å. In the thirteenth K1+ site, K1+ is bonded in a 2-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.67–2.95 Å. In the fourteenth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.73–2.91 Å. In the fifteenth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.69–3.15 Å. In the sixteenth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.72–3.04 Å. In the seventeenth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.71–3.12 Å. In the eighteenth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.71–3.09 Å. In the nineteenth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.69–3.12 Å. In the twentieth K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.73–2.87 Å. There are forty inequivalent Cr+2.60+ sites. In the first Cr+2.60+ site, Cr+2.60+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 19–48°. There are a spread of Cr–F bond distances ranging from 1.92–1.99 Å. In the second Cr+2.60+ site, Cr+2.60+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.99–2.60 Å. In the third Cr+2.60+ site, Cr+2.60+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 25–46°. There are a spread of Cr–F bond distances ranging from 1.92–2.00 Å. In the fourth Cr+2.60+ site, Cr+2.60+ is bonded to six F1- atoms to form a mixture of distorted corner and edge-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 20–54°. There are a spread of Cr–F bond distances ranging from 1.99–2.66 Å. In the fifth Cr+2.60+ site, Cr+2.60+ is bonded to six F1- atoms to form a mixture of distorted corner and edge-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 22–51°. There are a spread of Cr–F bond distances ranging from 1.98–2.58 Å. In the sixth Cr+2.60+ site, Cr+2.60+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. There are a spread of Cr–F bond distances ranging from 1.91–2.00 Å. In the seventh Cr+2.60+ site, Cr+2.60+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. There are a spread of Cr–F bond distances ranging from 1.90–2.00 Å. In the eighth Cr+2.60+ site, Cr+2.60+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There are a spread of Cr–F bond distances ranging from 1.92–1.99 Å. In the ninth Cr+2.60+ site, Cr+2.60+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.98–2.54 Å. In the tenth Cr+2.60+ site, Cr+2.60+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.98–2.57 Å. In the eleventh Cr+2.60+ site, Cr+2.60+ is bonded to six F1- atoms to form a mixture of distorted corner and edge-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 20–54°. There are a spread of Cr–F bond distances ranging from 1.99–2.69 Å. In the twelfth Cr+2.60+ site, Cr+2.60+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 25–34°. There are a spread of Cr–F bond distances ranging from 1.92–2.00 Å. In the thirteenth Cr+2.60+ site, Cr+2.60+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. There are a spread of Cr–F bond distances ranging from 1.90–2.00 Å. In the fourteenth Cr+2.60+ site, Cr+2.60+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.98–2.63 Å. In the fifteenth Cr+2.60+ site, Cr+2.60+ is bonded to six F1- atoms to form a mixture of distorted corner and edge-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 22–51°. There are a spread of Cr–F bond distances ranging from 1.98–2.61 Å. In the sixteenth Cr+2.60+ site, Cr+2.60+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 11–53°. There are a spread of Cr–F bond distances ranging from 1.91–2.00 Å. In the seventeenth Cr+2.60+ site, Cr+2.60+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. There are a spread of Cr–F bond distances ranging from 1.90–2.00 Å. In the eighteenth Cr+2.60+ site, Cr+2.60+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 25–33°. There are a spread of Cr–F bond distances ranging from 1.92–2.00 Å. In the nineteenth Cr+2.60+ site, Cr+2.60+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 24–34°. There are a spread of Cr–F bond distances ranging from 1.92–2.00 Å. In the twentieth Cr+2.60+ site, Cr+2.60+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 24–34°. There are a spread of Cr–F bond distances ranging from 1.92–2.00 Å. In the twenty-first Cr+2.60+ site, Cr+2.60+ is bonded to six F1- atoms to form a mixture of distorted corner and edge-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 22–53°. There are a spread of Cr–F bond distances ranging from 2.00–2.63 Å. In the twenty-second Cr+2.60+ site, Cr+2.60+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 25–46°. There are a spread of Cr–F bond distances ranging from 1.92–2.00 Å. In the twenty-third Cr+2.60+ site, Cr+2.60+ is bonded to six F1- atoms to form a mixture of distorted corner and edge-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 23–52°. There are a spread of Cr–F bond distances ranging from 1.98–2.57 Å. In the twenty-fourth Cr+2.60+ site, Cr+2.60+ is bonded to six F1- atoms to form a mixture of distorted corner and edge-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of Cr–F bond distances ranging from 1.98–2.58 Å. In the twenty-fifth Cr+2.60+ site, Cr+2.60+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 25–46°. There are a spread of Cr–F bond distances ranging from 1.92–2.00 Å. In the twenty-sixth Cr+2.60+ site, Cr+2.60+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.99–2.58 Å. In the twenty-seventh Cr+2.60+ site, Cr+2.60+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 12–54°. There are a spread of Cr–F bond distances ranging from 1.90–2.00 Å. In the twenty-eighth Cr+2.60+ site, Cr+2.60+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 19–48°. There are a spread of Cr–F bond distances ranging from 1.92–1.99 Å. In the twenty-ninth Cr+2.60+ site, Cr+2.60+ is bonded to six F1- atoms to form a mixture of distorted corner and edge-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 22–53°. There are a spread of Cr–F bond distances ranging from 2.00–2.65 Å. In the thirtieth Cr+2.60+ site, Cr+2.60+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 20–49°. There are a spread of Cr–F bond distances ranging from 1.91–1.99 Å. In the thirty-first Cr+2.60+ site, Cr+2.60+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 12–54°. There are a spread of Cr–F bond distances ranging from 1.91–1.99 Å. In the thirty-second Cr+2.60+ site, Cr+2.60+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.98–2.61 Å. In the thirty-third Cr+2.60+ site, Cr+2.60+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 11–53°. There are a spread of Cr–F bond distances ranging from 1.91–1.99 Å. In the thirty-fourth Cr+2.60+ site, Cr+2.60+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.98–2.60 Å. In the thirty-fifth Cr+2.60+ site, Cr+2.60+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 20–49°. There are a spread of Cr–F bond distances ranging from 1.91–1.99 Å. In the thirty-sixth Cr+2.60+ site, Cr+2.60+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There are a spread of Cr–F bond distances ranging from 1.92–2.00 Å. In the thirty-seventh Cr+2.60+ site, Cr+2.60+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There are a spread of Cr–F bond distances ranging from 1.92–2.00 Å. In the thirty-eighth Cr+2.60+ site, Cr+2.60+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octa},

  doi          = {10.17188/1672238},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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