Materials Data on Ba2Mg2MnF10 by Materials Project

Abstract

Ba2Mg2MnF10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 2.63–3.30 Å. In the second Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form distorted BaF12 cuboctahedra that share corners with four equivalent BaF12 cuboctahedra, corners with two equivalent MnF6 octahedra, an edgeedge with one BaF12 cuboctahedra, edges with two equivalent MgF6 octahedra, faces with two equivalent MnF6 octahedra, and faces with three equivalent MgF6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ba–F bond distances ranging from 2.79–3.10 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent MgF6 octahedra, corners with two equivalent MnF6 octahedra, edges with two equivalent BaF12 cuboctahedra, and edges with two equivalent MgF6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mg–F bond distances ranging from 1.99–2.02 Å. In the second Mg2+ site, Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share a cornercorner with one MnF6 octahedra, corners with four MgF6 octahedra, and faces with three equivalent BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–50°. There are a spread of Mg–F bond distances ranging from 1.95–2.06 Å. Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with two equivalent BaF12 cuboctahedra, corners with three MgF6 octahedra, an edgeedge with one MnF6 octahedra, and faces with two equivalent BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–50°. There are a spread of Mn–F bond distances ranging from 2.06–2.36 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Mn2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to four Ba2+ and one Mg2+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Mg2+ atoms. In the fifth F1- site, F1- is bonded in a distorted L-shaped geometry to one Ba2+ and two equivalent Mg2+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Mn2+ atom. In the seventh F1- site, F1- is bonded in a linear geometry to four Ba2+ and two equivalent Mg2+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to three Ba2+, one Mg2+, and one Mn2+ atom.