Materials Data on Fe2Ir2O5 by Materials Project

Abstract

Fe2Ir2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Fe2+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.94 Å) and four longer (2.05 Å) Fe–O bond length. There are two inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ir–O bond lengths are 2.11 Å. In the second Ir3+ site, Ir3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ir–O bond lengths are 2.45 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Fe2+ and two equivalent Ir3+ atoms to form OFe2Ir2 tetrahedra that share corners with two equivalent OFe2Ir4 octahedra, corners with ten equivalent OFe2Ir2 tetrahedra, and edges with five equivalent OFe2Ir2 tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the second O2- site, O2- is bonded to two equivalent Fe2+ and four equivalent Ir3+ atoms to form OFe2Ir4 octahedra that share corners with four equivalent OFe2Ir4 octahedra, corners with eight equivalent OFe2Ir2 tetrahedra, and edges with four equivalent OFe2Ir4 octahedra. The corner-sharing octahedral tilt angles are 0°.