DOE OSTI2020
Mg2La5Mn3O15 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two 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. The corner-sharing octahedral tilt angles are 22°. There are three shorter (2.06 Å) and three longer (2.07 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are three shorter (2.06 Å) and three longer (2.07 Å) Mg–O bond lengths. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.82 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.85 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.82 Å. In the fourth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.83 Å. In the fifth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.82 Å. There are four inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five MgO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There is three shorter (1.93 Å) and three longer (1.94 Å) Mn–O bond length. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. There is four shorter (1.94 Å) and two longer (1.98 Å) Mn–O bond length. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. There are two shorter (2.03 Å) and four longer (2.07 Å) Mn–O bond lengths. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Mn+3.67+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Mn+3.67+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Mn+3.67+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Mn+3.67+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Mn+3.67+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Mn+3.67+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Mn+3.67+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Mn+3.67+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Mn+3.67+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Mn+3.67+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Mn+3.67+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Mn+3.67+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.67+ atoms.