Materials Data on Sr3LaZnRuO8 by Materials Project

Abstract

Sr3LaZnRuO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 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 2.38–2.85 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 2.48–2.86 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 2.49–2.83 Å. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.25–2.83 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ru–O bond distances ranging from 1.94–2.07 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Zn–O bond distances ranging from 2.04–2.26 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+, one La3+, one Ru5+, and one Zn2+ atom to form a mixture of distorted face, edge, and corner-sharing OSr3LaZnRu octahedra. The corner-sharing octahedra tilt angles range from 2–55°. In the second O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Ru5+ atom to form distorted OSr3La2Ru octahedra that share corners with seventeen OSr3La2Ru octahedra, edges with eight OSr3La2Zn octahedra, and faces with four equivalent OSr3LaZnRu octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Zn2+ atom to form distorted OSr3La2Zn octahedra that share corners with seventeen OSr3La2Zn octahedra, edges with eight OSr3La2Ru octahedra, and faces with four equivalent OSr3LaZnRu octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fourth O2- site, O2- is bonded to four Sr2+, one La3+, and one Zn2+ atom to form distorted OSr4LaZn octahedra that share corners with seventeen OSr3La2Zn octahedra, edges with eight OSr3La2Ru octahedra, and faces with four equivalent OSr3LaZnRu octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Ru5+ atom to form distorted OSr5Ru octahedra that share corners with seventeen OSr3La2Ru octahedra, edges with eight OSr3La2Ru octahedra, and faces with four equivalent OSr3LaZnRu octahedra. The corner-sharing octahedra tilt angles range from 0–55°.