Materials Data on Sr2La4Mg2RuO12 by Materials Project

Abstract

Sr2Mg2La4RuO12 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.33–2.78 Å. Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mg–O bond distances ranging from 1.96–2.28 Å. There are two 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 2.33–2.82 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 2.49–2.80 Å. Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.96 Å) and two longer (2.12 Å) Ru–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Mg2+ and five equivalent La3+ atoms. In the second O2- site, O2- is bonded to four equivalent Sr2+, one La3+, and one Ru4+ atom to form distorted OSr4LaRu octahedra that share corners with seventeen OLa4Mg2 octahedra, edges with eight OSr4LaRu octahedra, and faces with four equivalent OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O2- site, O2- is bonded to one Sr2+, one Mg2+, and four equivalent La3+ atoms to form distorted OSrLa4Mg octahedra that share corners with sixteen OLa4Mg2 octahedra, edges with eight OSr4LaRu octahedra, and faces with four equivalent OLa4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 18–51°. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and four La3+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 1–51°. In the fifth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ru4+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.