Materials Data on Ca7MgTiMn7O24 by Materials Project

Abstract

Ca7MgTiMn7O24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent MgO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.70 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent MgO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.71 Å. In the third Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.70 Å. Mg2+ is bonded to twelve O2- atoms to form MgO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.67–2.69 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent MnO6 octahedra, a faceface with one MgO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.92 Å) and three longer (1.93 Å) Ti–O bond length. There are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one MgO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.90 Å) and one longer (1.91 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MnO6 octahedra, a faceface with one MgO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–O bond distances ranging from 1.88–1.91 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, a faceface with one MgO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.90 Å) and three longer (1.91 Å) Mn–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Ca2+, one Mg2+, and two Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Ca2+, one Mg2+, and two Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Ca2+, one Mg2+, one Ti4+, and one Mn4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Mn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Mn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+, one Ti4+, and one Mn4+ atom.