Materials Data on SrNdFeO4 by Materials Project

Abstract

SrNdFeO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–2.78 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.78 Å. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Nd3+, and one Fe3+ atom to form distorted OSrNd4Fe octahedra that share corners with seventeen OSr2Nd2Fe2 octahedra, edges with eight OSrNd4Fe octahedra, and faces with four equivalent OSr2Nd2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Nd3+, and one Fe3+ atom to form distorted OSr4NdFe octahedra that share corners with seventeen OSr2Nd2Fe2 octahedra, edges with eight OSrNd4Fe octahedra, and faces with four equivalent OSr2Nd2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Fe3+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2Nd2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 10–54°.