Materials Data on BaMnCO3F2 by Materials Project

Abstract

BaMn(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 MnO3F2 trigonal bipyramids, and faces with two equivalent BaO6F6 cuboctahedra. All Ba–O bond lengths are 3.02 Å. All Ba–F bond lengths are 2.91 Å. Mn2+ is bonded to three equivalent O2- and two equivalent F1- atoms to form distorted MnO3F2 trigonal bipyramids that share edges with six equivalent BaO6F6 cuboctahedra. All Mn–O bond lengths are 2.20 Å. Both Mn–F bond lengths are 2.08 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 2-coordinate geometry to two equivalent Ba2+, one Mn2+, and one C4+ atom. F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Mn2+ atom.