Materials Data on Sr4La2Mg(RuO6)2 by Materials Project
Sr4MgLa2(RuO6)2 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.77 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.35–2.78 Å. Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.95 Å) and two longer (2.18 Å) Mg–O bond lengths. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.80 Å. Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ru–O bond distances ranging from 1.95–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and four equivalent La3+ atoms to form distorted OLa4Mg2 octahedra that share corners with fourteen OSr4LaRu octahedra, edges with two equivalent OLa4Mg2 octahedra, and faces with eight OLa4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Ru4+ atoms to form distorted OSr4Ru2 octahedra that share corners with fourteen OSr4LaRu octahedra, edges with two equivalent OSr4Ru2 octahedra, and faces with eight OSr4LaRu octahedra. The corner-sharing octahedra tilt angles range from 1–56°. In the third 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 OSr4LaRu 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 fourth O2- site, O2- is bonded to five equivalent Sr2+ and one Ru4+ atom to form OSr5Ru octahedra that share corners with seventeen OSr4LaRu octahedra, edges with eight equivalent OSr5Ru octahedra, and faces with four equivalent OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fifth O2- site, O2- is bonded to one Sr2+, one Mg2+, and four equivalent La3+ atoms to form distorted OSrLa4Mg octahedra that share corners with seventeen OLa4Mg2 octahedra, edges with eight OSr4LaRu octahedra, and faces with four equivalent OLa4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 0–51°.