Materials Data on Sr10Cu(RuO5)4 by Materials Project

Abstract

Sr10Cu(RuO5)4 is (La,Ba)CuO4-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five 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 2.45–2.85 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 2.41–2.84 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 2.47–2.90 Å. In the fourth 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 2.47–2.88 Å. In the fifth 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 2.46–2.93 Å. There are two inequivalent Ru+4.75+ sites. In the first Ru+4.75+ site, Ru+4.75+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with three RuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ru–O bond distances ranging from 1.93–2.02 Å. In the second Ru+4.75+ site, Ru+4.75+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with three RuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ru–O bond distances ranging from 1.92–2.03 Å. Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cu–O bond distances ranging from 2.04–2.06 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two Ru+4.75+ atoms to form distorted OSr4Ru2 octahedra that share corners with fourteen OSr5Ru octahedra, edges with two OSr4CuRu octahedra, and faces with eight OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second O2- site, O2- is bonded to five Sr2+ and one Ru+4.75+ atom to form distorted OSr5Ru octahedra that share corners with seventeen OSr4Ru2 octahedra, edges with eight OSr5Ru octahedra, and faces with four OSr4CuRu octahedra. The corner-sharing octahedra tilt angles range from 2–59°. In the third O2- site, O2- is bonded to four Sr2+ and two equivalent Ru+4.75+ atoms to form distorted OSr4Ru2 octahedra that share corners with fourteen OSr5Cu octahedra, edges with two equivalent OSr4CuRu octahedra, and faces with eight OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the fourth O2- site, O2- is bonded to four Sr2+ and two Ru+4.75+ atoms to form distorted OSr4Ru2 octahedra that share corners with fourteen OSr5Ru octahedra, edges with two OSr4CuRu octahedra, and faces with eight OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Ru+4.75+ atom to form distorted OSr5Ru octahedra that share corners with seventeen OSr4Ru2 octahedra, edges with eight OSr5Ru octahedra, and faces with four OSr4CuRu octahedra. The corner-sharing octahedra tilt angles range from 2–57°. In the sixth O2- site, O2- is bonded to five Sr2+ and one Ru+4.75+ atom to form distorted OSr5Ru octahedra that share corners with seventeen OSr4Ru2 octahedra, edges with eight OSr5Ru octahedra, and faces with four OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 2–57°. In the seventh O2- site, O2- is bonded to four Sr2+, one Ru+4.75+, and one Cu1+ atom to form a mixture of distorted corner, edge, and face-sharing OSr4CuRu octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the eighth O2- site, O2- is bonded to four Sr2+, one Ru+4.75+, and one Cu1+ atom to form distorted OSr4CuRu octahedra that share corners with fourteen OSr5Ru octahedra, edges with two OSr4Ru2 octahedra, and faces with eight OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the ninth O2- site, O2- is bonded to five Sr2+ and one Cu1+ atom to form distorted OSr5Cu octahedra that share corners with seventeen OSr4Ru2 octahedra, edges with eight OSr5Ru octahedra, and faces with four OSr4CuRu octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the tenth O2- site, O2- is bonded to four Sr2+ and two equivalent Ru+4.75+ atoms to form distorted OSr4Ru2 octahedra that share corners with fourteen OSr5Cu octahedra, edges with two equivalent OSr4CuRu octahedra, and faces with eight OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the eleventh O2- site, O2- is bonded to five Sr2+ and one Ru+4.75+ atom to form distorted OSr5Ru octahedra that share corners with seventeen OSr4Ru2 octahedra, edges with eight OSr5Ru octahedra, and faces with four OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 2–58°.