Materials Data on Sr4TaFeO8 by Materials Project

Abstract

Sr4FeTaO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two 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 2.43–2.83 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 2.48–2.83 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and two longer (2.05 Å) Ta–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.02 Å) and two longer (2.07 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Ta5+, and one Fe3+ atom to form distorted OSr4TaFe octahedra that share corners with fourteen OSr5Fe octahedra, edges with two equivalent OSr4TaFe octahedra, and faces with eight OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with seventeen OSr5Fe octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4TaFe octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the third O2- site, O2- is bonded to five Sr2+ and one Ta5+ atom to form distorted OSr5Ta octahedra that share corners with seventeen OSr5Ta octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4TaFe octahedra. The corner-sharing octahedra tilt angles range from 0–56°.