Materials Data on Sr2MnGaO5F by Materials Project

Abstract

Sr2MnGaO5F is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Sr2+ is bonded to ten O2- and two equivalent F1- atoms to form SrO10F2 cuboctahedra that share corners with twelve equivalent SrO10F2 cuboctahedra, faces with six equivalent SrO10F2 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent GaO4F2 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.88 Å. Both Sr–F bond lengths are 2.83 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent GaO4F2 octahedra, corners with four equivalent MnO6 octahedra, and faces with eight equivalent SrO10F2 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.94 Å) and two longer (2.01 Å) Mn–O bond length. Ga3+ is bonded to four O2- and two equivalent F1- atoms to form GaO4F2 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent GaO4F2 octahedra, and faces with eight equivalent SrO10F2 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.94 Å) and two longer (1.96 Å) Ga–O bond length. Both Ga–F bond lengths are 2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn4+ atoms to form a mixture of distorted edge and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Mn4+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ga3+ atoms. F1- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ga3+ atoms.