Materials Data on KZn2CdB2O6F by Materials Project

doi:10.17188/1758154

Title: Materials Data on KZn2CdB2O6F by Materials Project

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Abstract

CdZn2KB2O6F crystallizes in the trigonal P-31c space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to six equivalent O2- and three equivalent F1- atoms. All K–O bond lengths are 3.00 Å. All K–F bond lengths are 2.94 Å. Cd2+ is bonded to six equivalent O2- atoms to form CdO6 octahedra that share corners with six equivalent ZnO3F trigonal pyramids. All Cd–O bond lengths are 2.34 Å. Zn2+ is bonded to three equivalent O2- and one F1- atom to form ZnO3F trigonal pyramids that share corners with three equivalent CdO6 octahedra and a cornercorner with one ZnO3F trigonal pyramid. The corner-sharing octahedral tilt angles are 74°. All Zn–O bond lengths are 1.95 Å. The Zn–F bond length is 2.06 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a 2-coordinate geometry to one K1+, one Cd2+, one Zn2+, and one B3+ atom. F1- is bonded to three equivalent K1+ and two equivalent Zn2+ atoms to form distorted corner-sharing FK3Zn2 trigonal bipyramids.

Authors:: The Materials Project

Publication Date:: Thu Sep 03 00:00:00 EDT 2020

Other Number(s):: mp-1192840

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; KZn2CdB2O6F; B-Cd-F-K-O-Zn

OSTI Identifier:: 1758154

DOI:: https://doi.org/10.17188/1758154

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                    The Materials Project. Materials Data on KZn2CdB2O6F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1758154.

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                    The Materials Project. Materials Data on KZn2CdB2O6F by Materials Project.  United States.  doi:https://doi.org/10.17188/1758154

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                    The Materials Project. 2020.  
"Materials Data on KZn2CdB2O6F by Materials Project".  United States.  doi:https://doi.org/10.17188/1758154.  https://www.osti.gov/servlets/purl/1758154. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1758154,

  title        = {Materials Data on KZn2CdB2O6F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CdZn2KB2O6F crystallizes in the trigonal P-31c space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to six equivalent O2- and three equivalent F1- atoms. All K–O bond lengths are 3.00 Å. All K–F bond lengths are 2.94 Å. Cd2+ is bonded to six equivalent O2- atoms to form CdO6 octahedra that share corners with six equivalent ZnO3F trigonal pyramids. All Cd–O bond lengths are 2.34 Å. Zn2+ is bonded to three equivalent O2- and one F1- atom to form ZnO3F trigonal pyramids that share corners with three equivalent CdO6 octahedra and a cornercorner with one ZnO3F trigonal pyramid. The corner-sharing octahedral tilt angles are 74°. All Zn–O bond lengths are 1.95 Å. The Zn–F bond length is 2.06 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a 2-coordinate geometry to one K1+, one Cd2+, one Zn2+, and one B3+ atom. F1- is bonded to three equivalent K1+ and two equivalent Zn2+ atoms to form distorted corner-sharing FK3Zn2 trigonal bipyramids.},

  doi          = {10.17188/1758154},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Sep 03 00:00:00 EDT 2020},

  month        = {Thu Sep 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1758154

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