Materials Data on SrLa7TiGa7O24 by Materials Project

Abstract

SrLa7TiGa7O24 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.13 Å. 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 2.43–2.80 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 2.43–2.79 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 2.43–2.80 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 2.41–2.84 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 2.43–2.80 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Ti–O bond distances ranging from 1.93–2.03 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Ga–O bond distances ranging from 1.96–2.04 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 18–21°. There are a spread of Ga–O bond distances ranging from 1.98–2.02 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Ga–O bond lengths are 2.00 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are five shorter (2.00 Å) and one longer (2.01 Å) Ga–O bond lengths. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ti4+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ti4+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+, two La3+, one Ti4+, and one Ga3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. The O–Ga bond length is 2.00 Å. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, three La3+, and two Ga3+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. The O–Ga bond length is 2.00 Å. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Ga3+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. The O–Ga bond length is 2.00 Å. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Ga3+ atoms. Both O–Ga bond lengths are 2.00 Å. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Ga3+ atoms. There are one shorter (2.43 Å) and two longer (2.79 Å) O–La bond lengths. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Ga3+ atoms. Both O–Ga bond lengths are 2.00 Å.