Materials Data on BaZnCO3F2 by Materials Project

Abstract

BaZn(CO3)F2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- and six equivalent F1- atoms to form BaO6F6 cuboctahedra that share edges with six equivalent BaO6F6 cuboctahedra, edges with six equivalent ZnO3F2 trigonal bipyramids, and faces with two equivalent BaO6F6 cuboctahedra. All Ba–O bond lengths are 3.04 Å. All Ba–F bond lengths are 2.88 Å. Zn2+ is bonded to three equivalent O2- and two equivalent F1- atoms to form ZnO3F2 trigonal bipyramids that share edges with six equivalent BaO6F6 cuboctahedra. All Zn–O bond lengths are 2.04 Å. Both Zn–F bond lengths are 2.05 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Zn2+, and one C4+ atom. F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Zn2+ atom.