Materials Data on MgMn4O8 by Materials Project

Abstract

MgMn4O8 is beta indium sulfide-derived structured and 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 four O2- atoms to form MgO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Mg–O bond distances ranging from 1.99–2.04 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Mg–O bond distances ranging from 1.98–2.04 Å. There are eight inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MgO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.15 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MgO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MgO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MgO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.14 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MgO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.17 Å. In the sixth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MgO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.18 Å. In the seventh Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MgO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.02 Å. In the eighth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MgO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn+3.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to one Mg2+ and three Mn+3.50+ atoms. In the twelfth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Mg2+ and three Mn+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn+3.50+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn+3.50+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn+3.50+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn+3.50+ atoms.