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Title: Materials Data on KZn2CdB2O6F by Materials Project

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:
Publication Date:
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

Citation Formats

The Materials Project. Materials Data on KZn2CdB2O6F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758154.
The Materials Project. Materials Data on KZn2CdB2O6F by Materials Project. United States. doi:https://doi.org/10.17188/1758154
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
@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 = {2020},
month = {9}
}