Materials Data on La3Ir3O11 by Materials Project

La3Ir3O11 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.40 Å) and six longer (2.58 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.85 Å. Ir+4.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are four shorter (2.00 Å) and two longer (2.04 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share a cornercorner with one OLa4 tetrahedra, corners with nine equivalent OLa2Ir2 trigonal pyramids, edges with three equivalent OLa4 tetrahedra, and edges with three equivalent OLa2Ir2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent La3+ and two equivalent Ir+4.33+ atoms. In the third O2- site, O2- is bonded to two La3+ and two equivalent Ir+4.33+ atoms to form distorted OLa2Ir2 trigonal pyramids that share corners with three equivalent OLa4 tetrahedra, corners with nine equivalent OLa2Ir2 trigonal pyramids, an edgeedge with one OLa4 tetrahedra, and edges with two equivalent OLa2Ir2 trigonal pyramids.