Materials Data on Sr3LaCuRuO8 by Materials Project

Abstract

Sr3LaRuCuO8 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 2.46–2.83 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 2.39–2.83 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 2.47–2.82 Å. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.81 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ru–O bond distances ranging from 1.95–2.09 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Cu–O bond distances ranging from 2.01–2.17 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+, one La3+, one Ru5+, and one Cu2+ atom to form a mixture of distorted edge, corner, and face-sharing OSr3LaCuRu octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the second O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Cu2+ atom to form distorted OSr3La2Cu octahedra that share corners with seventeen OSr3La2Cu octahedra, edges with eight OSr3La2Ru octahedra, and faces with four equivalent OSr3LaCuRu 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 Ru5+ atom to form distorted OSr3La2Ru octahedra that share corners with seventeen OSr3La2Ru octahedra, edges with eight OSr3La2Cu octahedra, and faces with four equivalent OSr3LaCuRu octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fourth 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 OSr3La2Cu octahedra, and faces with four equivalent OSr3LaCuRu octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fifth O2- site, O2- is bonded to four Sr2+, one La3+, and one Cu2+ atom to form distorted OSr4LaCu octahedra that share corners with seventeen OSr3La2Cu octahedra, edges with eight OSr3La2Cu octahedra, and faces with four equivalent OSr3LaCuRu octahedra. The corner-sharing octahedra tilt angles range from 0–53°.