Materials Data on Ba2Mn2ClF7 by Materials Project
Ba2Mn2ClF7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three equivalent Cl1- and six F1- atoms. There are two shorter (3.46 Å) and one longer (3.48 Å) Ba–Cl bond lengths. There are a spread of Ba–F bond distances ranging from 2.69–2.73 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.81–3.26 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to one Cl1- and five F1- atoms to form corner-sharing MnClF5 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. The Mn–Cl bond length is 2.61 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.14 Å. In the second Mn2+ site, Mn2+ is bonded to one Cl1- and five F1- atoms to form corner-sharing MnClF5 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. The Mn–Cl bond length is 2.60 Å. There are a spread of Mn–F bond distances ranging from 2.08–2.14 Å. Cl1- is bonded in a 2-coordinate geometry to three equivalent Ba2+ and two Mn2+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ and two Mn2+ atoms. In the second F1- site, F1- is bonded to three Ba2+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing FBa3Mn tetrahedra. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded to three Ba2+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing FBa3Mn tetrahedra.