DOE OSTI2020
MgLa10Ti7O30 is Orthorhombic Perovskite-derived structured and crystallizes in the trigonal P3 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are three shorter (2.05 Å) and three longer (2.08 Å) Mg–O bond lengths. There are ten inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.90 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.73 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.95 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.93 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to six O2- atoms. All La–O bond lengths are 2.49 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.83 Å. In the seventh 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 2.38–2.85 Å. In the eighth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.46 Å) and three longer (2.49 Å) La–O bond lengths. In the ninth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.45 Å) and three longer (2.48 Å) La–O bond lengths. In the tenth 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 2.40–2.83 Å. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There is three shorter (1.95 Å) and three longer (2.01 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are three shorter (1.86 Å) and three longer (2.16 Å) Ti–O bond lengths. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are three shorter (1.85 Å) and three longer (2.17 Å) Ti–O bond lengths. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There is three shorter (1.91 Å) and three longer (2.07 Å) Ti–O bond length. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There is three shorter (1.94 Å) and three longer (2.02 Å) Ti–O bond length. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There is three shorter (1.92 Å) and three longer (2.04 Å) Ti–O bond length. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent MgO6 octahedra and corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There is three shorter (1.91 Å) and three longer (2.05 Å) Ti–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, three La3+, and one Ti4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Ti4+ atoms.