Materials Data on Sr2La2MgTi3O12 by Materials Project

Abstract

Sr2MgLa2Ti3O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.11 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.10 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–25°. There are a spread of Mg–O bond distances ranging from 2.05–2.10 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.66 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.39–3.06 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–25°. There are a spread of Ti–O bond distances ranging from 1.89–2.05 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 14–24°. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Mg2+, two La3+, and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, two La3+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Mg2+, one La3+, and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Mg2+, one La3+, and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Mg2+, two La3+, and one Ti4+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ti4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ti4+ atom.