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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba5Mn3O12F by Materials Project

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 2.74–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.96 Å. Both Ba–F bond lengths are 3.17 Å. Mn5+ is bonded in a tetrahedral geometry to four O2- atoms. All Mn–O bond lengths are 1.72 Å. 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 to six equivalent Ba2+ atoms to form face-sharing FBa6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMnOF5 by Materials Project

BaMnOF5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to two equivalent O and seven F atoms. There are one shorter (3.02 Å) and one longer (3.06 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.65–2.79 Å. Mn is bonded to six F atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mn–F bond distances ranging from 1.87–2.10 Å. O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba atoms. There are three inequivalent F sites. In the first F site, F is bonded in a 2-coordinate geometry to one Ba and two equivalent Mn atoms. In the second F site, F is bonded in a bent 150 degrees geometry to one Ba and one Mn atom. In the third F site, F is bonded in a 1-coordinate geometry to two equivalent Ba and one Mn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Mn3O12F by Materials Project

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.

36 MATERIALS SCIENCE↗