Materials Data on Sr6Ir2RuO12 by Materials Project

Sr6RuIr2O12 is (La,Ba)CuO4-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three 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 2.44–2.80 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 2.44–2.80 Å. In the third 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 2.43–2.79 Å. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.96 Å) and two longer (2.08 Å) Ru–O bond lengths. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent RuO6 octahedra and corners with two equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ir–O bond distances ranging from 1.97–2.09 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Ru4+ atom to form distorted OSr5Ru octahedra that share corners with seventeen OSr5Ru octahedra, edges with eight OSr5Ru octahedra, and faces with four equivalent OSr4IrRu octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second O2- site, O2- is bonded to five Sr2+ and one Ir4+ atom to form distorted OSr5Ir octahedra that share corners with seventeen OSr5Ru octahedra, edges with eight OSr5Ru octahedra, and faces with four OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 1–56°. In the third O2- site, O2- is bonded to five Sr2+ and one Ir4+ atom to form distorted OSr5Ir octahedra that share corners with seventeen OSr5Ru octahedra, edges with eight OSr5Ru octahedra, and faces with four OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 1–56°. In the fourth O2- site, O2- is bonded to four Sr2+ and two equivalent Ir4+ atoms to form distorted OSr4Ir2 octahedra that share corners with fourteen OSr4IrRu octahedra, edges with two equivalent OSr4IrRu octahedra, and faces with eight OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 1–56°. In the fifth O2- site, O2- is bonded to four Sr2+, one Ru4+, and one Ir4+ atom to form distorted OSr4IrRu octahedra that share corners with fourteen OSr5Ru octahedra, edges with two OSr4Ir2 octahedra, and faces with eight OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 0–56°.