Materials Data on Sr3NdCuRuO8 by Materials Project

Abstract

Sr3NdCuRuO8 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 2.42–2.81 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 2.37–2.81 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 2.48–2.80 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.81 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 9°. There are a spread of Ru–O bond distances ranging from 1.94–2.10 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 9°. There are a spread of Cu–O bond distances ranging from 2.00–2.17 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+, one Nd3+, one Ru5+, and one Cu2+ atom to form a mixture of distorted edge, face, and corner-sharing OSr3NdCuRu octahedra. The corner-sharing octahedra tilt angles range from 8–56°. In the second O2- site, O2- is bonded to three Sr2+, two equivalent Nd3+, and one Cu2+ atom to form distorted OSr3Nd2Cu octahedra that share corners with seventeen OSr3Nd2Cu octahedra, edges with eight OSr3Nd2Ru octahedra, and faces with four equivalent OSr3NdCuRu octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to three Sr2+, two equivalent Nd3+, and one Ru5+ atom to form distorted OSr3Nd2Ru octahedra that share corners with seventeen OSr3Nd2Ru octahedra, edges with eight OSr3Nd2Cu octahedra, and faces with four equivalent OSr3NdCuRu octahedra. The corner-sharing octahedra tilt angles range from 0–52°. 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 OSr3Nd2Ru octahedra, edges with eight OSr3Nd2Cu octahedra, and faces with four equivalent OSr3NdCuRu octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fifth O2- site, O2- is bonded to four Sr2+, one Nd3+, and one Cu2+ atom to form distorted OSr4NdCu octahedra that share corners with seventeen OSr3Nd2Cu octahedra, edges with eight OSr3Nd2Cu octahedra, and faces with four equivalent OSr3NdCuRu octahedra. The corner-sharing octahedra tilt angles range from 0–54°.