Materials Data on SrYCoO4 by Materials Project

Abstract

SrYCoO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–2.71 Å. Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.69 Å. Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Co–O bond distances ranging from 1.90–2.20 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Y3+, and one Co3+ atom to form distorted OSrY4Co octahedra that share corners with seventeen OSr2Y2Co2 octahedra, edges with eight OSrY4Co octahedra, and faces with four equivalent OSr2Y2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Y3+, and one Co3+ atom to form distorted OSr4YCo octahedra that share corners with seventeen OSr2Y2Co2 octahedra, edges with eight OSrY4Co octahedra, and faces with four equivalent OSr2Y2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Y3+, and two equivalent Co3+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Y2Co2 octahedra. The corner-sharing octahedra tilt angles range from 10–53°.