Materials Data on MgMn6O12 by Materials Project
MgMn6O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with eight MnO6 octahedra, edges with two MnO6 octahedra, and faces with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Mg–O bond distances ranging from 1.99–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with eight MnO6 octahedra, edges with two MnO6 octahedra, and faces with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Mg–O bond distances ranging from 1.99–2.20 Å. There are twelve inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with eight MnO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Mn–O bond distances ranging from 1.92–2.53 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with eight MnO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Mn–O bond distances ranging from 1.91–2.48 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Mn–O bond distances ranging from 1.90–2.05 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Mn–O bond distances ranging from 1.87–2.00 Å. In the fifth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four MnO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. In the sixth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four MnO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. In the seventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with eight MnO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Mn–O bond distances ranging from 1.91–2.50 Å. In the eighth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with eight MnO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Mn–O bond distances ranging from 1.92–2.55 Å. In the ninth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Mn–O bond distances ranging from 1.90–2.05 Å. In the tenth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Mn–O bond distances ranging from 1.87–2.00 Å. In the eleventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four MnO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. In the twelfth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four MnO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the third O2- site, O2- is bonded to one Mg2+ and three Mn+3.67+ atoms to form a mixture of distorted corner and edge-sharing OMgMn3 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the seventh O2- site, O2- is bonded to one Mg2+ and three Mn+3.67+ atoms to form a mixture of distorted corner and edge-sharing OMgMn3 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Mn+3.67+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Mn+3.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Mn+3.67+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Mn+3.67+ atoms. In the seventeenth O2- site, O2- is bonded to one Mg2+ and three Mn+3.67+ atoms to form a mixture of corner and edge-sharing OMgMn3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the nineteenth O2- site, O2- is bonded to one Mg2+ and three Mn+3.67+ atoms to form a mixture of corner and edge-sharing OMgMn3 trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Mg2+ and three Mn+3.67+ atoms to form a mixture of corner and edge-sharing OMgMn3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the twenty-second O2- site, O2- is bonded to one Mg2+ and three Mn+3.67+ atoms to form a mixture of corner and edge-sharing OMgMn3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Mg2+ and three Mn+3.67+ atoms to form a mixture of corner and edge-sharing OMgMn3 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to one Mg2+ and three Mn+3.67+ atoms to form a mixture of corner and edge-sharing OMgMn3 trigonal pyramids.