Materials Data on Mg7Mn5O12 by Materials Project

Abstract

Mg7Mn5O12 is Caswellsilverite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are seven inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MnO6 octahedra, edges with six equivalent MgO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Mg–O bond lengths are 2.13 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MnO6 octahedra, edges with six equivalent MgO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. All Mg–O bond lengths are 2.14 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.17 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.15 Å) and three longer (2.17 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.17 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.15 Å) and three longer (2.17 Å) Mg–O bond lengths. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.17 Å. There are five inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MgO6 octahedra, and edges with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.23 Å) and three longer (2.24 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MgO6 octahedra, and edges with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.22 Å) and three longer (2.23 Å) Mn–O bond lengths. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MgO6 octahedra, and edges with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Mn–O bond lengths are 2.22 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MgO6 octahedra, and edges with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.22 Å) and three longer (2.23 Å) Mn–O bond lengths. In the fifth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MgO6 octahedra, edges with six MgO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. All Mn–O bond lengths are 2.24 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to six Mn2+ atoms to form OMn6 octahedra that share corners with six OMg3Mn3 octahedra and edges with twelve OMn6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OMg3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OMg3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to six Mn2+ atoms to form a mixture of corner and edge-sharing OMn6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OMg3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OMg3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OMg3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the twelfth O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OMg3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.