Materials Data on Sr3Y(CoO4)2 by Materials Project

Abstract

Sr3Y(CoO4)2 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 2.51–2.71 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 2.48–2.73 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 2.39–2.75 Å. Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.73 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Co–O bond distances ranging from 1.92–2.31 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Co–O bond distances ranging from 1.90–1.96 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Co+3.50+ atom to form distorted OSr5Co octahedra that share corners with seventeen OSr3YCo2 octahedra, edges with eight OSr4YCo octahedra, and faces with four equivalent OSr3YCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second O2- site, O2- is bonded to four Sr2+, one Y3+, and one Co+3.50+ atom to form distorted OSr4YCo octahedra that share corners with seventeen OSr3YCo2 octahedra, edges with eight OSr5Co octahedra, and faces with four equivalent OSr3YCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third O2- site, O2- is bonded to three Sr2+, two equivalent Y3+, and one Co+3.50+ atom to form distorted OSr3Y2Co octahedra that share corners with seventeen OSr3YCo2 octahedra, edges with eight OSr5Co octahedra, and faces with four equivalent OSr3YCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fourth O2- site, O2- is bonded to three Sr2+, two equivalent Y3+, and one Co+3.50+ atom to form distorted OSr3Y2Co octahedra that share corners with seventeen OSr3YCo2 octahedra, edges with eight OSr5Co octahedra, and faces with four equivalent OSr3YCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fifth O2- site, O2- is bonded to three Sr2+, one Y3+, and two Co+3.50+ atoms to form distorted OSr3YCo2 octahedra that share corners with fourteen OSr5Co octahedra, edges with two equivalent OSr3YCo2 octahedra, and faces with eight OSr5Co octahedra. The corner-sharing octahedra tilt angles range from 2–58°.