Materials Data on SrNdCoO4 by Materials Project

Abstract

SrNdCoO4 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 2.43–2.73 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.72 Å. Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Co–O bond distances ranging from 1.92–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Nd3+, and one Co3+ atom to form distorted OSrNd4Co octahedra that share corners with seventeen OSr2Nd2Co2 octahedra, edges with eight OSrNd4Co octahedra, and faces with four equivalent OSr2Nd2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Nd3+, and one Co3+ atom to form distorted OSr4NdCo octahedra that share corners with seventeen OSr2Nd2Co2 octahedra, edges with eight OSrNd4Co octahedra, and faces with four equivalent OSr2Nd2Co2 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 Nd3+, and two equivalent Co3+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2Nd2Co2 octahedra. The corner-sharing octahedra tilt angles range from 7–53°.