Materials Data on Sr4FeMoO8 by Materials Project

Abstract

Sr4FeMoO8 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 2.44–2.84 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 2.47–2.84 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (1.97 Å) and two longer (2.07 Å) Mo–O bond lengths. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (2.01 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 five Sr2+ and one Fe2+ atom to form distorted OSr5Fe octahedra that share corners with seventeen OSr4FeMo octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second O2- site, O2- is bonded to five Sr2+ and one Mo6+ atom to form distorted OSr5Mo octahedra that share corners with seventeen OSr4FeMo octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the third O2- site, O2- is bonded to four Sr2+, one Mo6+, and one Fe2+ atom to form a mixture of distorted corner, edge, and face-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–57°.