Materials Data on Ba5Mn3O12F by Materials Project

Abstract

Ba5Mn3O12F crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.15 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- and one F1- atom to form distorted BaO6F pentagonal bipyramids that share corners with six equivalent BaO6F pentagonal bipyramids, corners with four equivalent MnO4 tetrahedra, and an edgeedge with one MnO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.69–3.01 Å. The Ba–F bond length is 2.62 Å. Mn5+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four equivalent BaO6F pentagonal bipyramids and an edgeedge with one BaO6F pentagonal bipyramid. There is three shorter (1.72 Å) and one longer (1.73 Å) Mn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Mn5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Mn5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Mn5+ atom. F1- is bonded in a trigonal planar geometry to three equivalent Ba2+ atoms.