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.