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DOE OSTI2020

Materials Data on Sr2MnGaO5 by Materials Project

Sr2MnGaO5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–3.14 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Mn–O bond distances ranging from 1.95–2.39 Å. Ga3+ is bonded to four O2- atoms to form distorted GaO4 tetrahedra that share corners with two equivalent MnO6 octahedra and an edgeedge with one GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Ga–O bond distances ranging from 1.85–1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn3+ atoms to form distorted OSr4Mn2 octahedra that share corners with two equivalent OSr4Mn2 octahedra, corners with four equivalent OSr2Ga2 trigonal pyramids, edges with two equivalent OSr4Mn2 octahedra, and faces with four equivalent OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn3+ atoms to form distorted OSr4Mn2 octahedra that share corners with two equivalent OSr4Mn2 octahedra, corners with four equivalent OSr2Ga2 trigonal pyramids, edges with two equivalent OSr4Mn2 octahedra, and faces with four equivalent OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Mn3+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Ga3+ atoms to form OSr2Ga2 trigonal pyramids that share corners with eight OSr4Mn2 octahedra and an edgeedge with one OSr2Ga2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 26–70°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr4Mn2Ga2O11 by Materials Project

Sr4Mn2Ga2O11 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.09 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent GaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Mn–O bond distances ranging from 1.96–2.01 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with two equivalent MnO6 octahedra and corners with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ga–O bond distances ranging from 1.83–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Mn4+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and two equivalent Mn4+ atoms. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn4+ atoms to form a mixture of distorted corner and edge-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ga3+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ga3+ atoms to form a mixture of distorted corner and edge-sharing OSr4Ga2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr2MnGaO5 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗