Materials Data on BaZnBO3F by Materials Project

Abstract

BaZnBO3F crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to six equivalent O2- and three equivalent F1- atoms. All Ba–O bond lengths are 2.83 Å. All Ba–F bond lengths are 2.96 Å. Zn2+ is bonded to three equivalent O2- and two equivalent F1- atoms to form corner-sharing ZnO3F2 trigonal bipyramids. All Zn–O bond lengths are 1.98 Å. Both Zn–F bond lengths are 2.18 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 distorted bent 120 degrees geometry to two equivalent Ba2+, one Zn2+, and one B3+ atom. F1- is bonded to three equivalent Ba2+ and two equivalent Zn2+ atoms to form distorted corner-sharing FBa3Zn2 trigonal bipyramids.