Materials Data on Mg2Mn3O6 by Materials Project

Abstract

Mg2Mn3O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent MnO5 trigonal bipyramids, edges with four equivalent MgO6 octahedra, edges with three equivalent MnO5 trigonal bipyramids, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Mg–O bond distances ranging from 2.08–2.13 Å. There are two inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with eight equivalent MnO5 trigonal bipyramids, edges with two equivalent MnO6 octahedra, and faces with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are four shorter (2.18 Å) and two longer (2.28 Å) Mn–O bond lengths. In the second Mn+2.67+ site, Mn+2.67+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four equivalent MgO6 octahedra, corners with four equivalent MnO6 octahedra, edges with three equivalent MgO6 octahedra, and edges with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 6–75°. There are a spread of Mn–O bond distances ranging from 1.95–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and three Mn+2.67+ atoms to form distorted OMg2Mn3 trigonal bipyramids that share corners with two equivalent OMg3Mn2 square pyramids, corners with four equivalent OMgMn3 tetrahedra, corners with two equivalent OMg2Mn3 trigonal bipyramids, edges with three equivalent OMg3Mn2 square pyramids, edges with two equivalent OMgMn3 tetrahedra, and edges with three equivalent OMg2Mn3 trigonal bipyramids. In the second O2- site, O2- is bonded to one Mg2+ and three Mn+2.67+ atoms to form distorted OMgMn3 tetrahedra that share corners with five equivalent OMg3Mn2 square pyramids, corners with three equivalent OMgMn3 tetrahedra, corners with four equivalent OMg2Mn3 trigonal bipyramids, an edgeedge with one OMg3Mn2 square pyramid, and edges with two equivalent OMg2Mn3 trigonal bipyramids. In the third O2- site, O2- is bonded to three equivalent Mg2+ and two equivalent Mn+2.67+ atoms to form OMg3Mn2 square pyramids that share corners with five equivalent OMgMn3 tetrahedra, corners with two equivalent OMg2Mn3 trigonal bipyramids, edges with four equivalent OMg3Mn2 square pyramids, an edgeedge with one OMgMn3 tetrahedra, and edges with three equivalent OMg2Mn3 trigonal bipyramids.