Materials Data on La3IrO7 by Materials Project

Abstract

La3IrO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.81 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.96 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.68 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.95 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.60 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.79 Å. There are two inequivalent Ir5+ sites. In the first Ir5+ site, Ir5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ir–O bond distances ranging from 1.93–2.07 Å. In the second Ir5+ site, Ir5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ir–O bond distances ranging from 1.96–2.07 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ir5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ir5+ atom. In the third O2- site, O2- is bonded to three La3+ and one Ir5+ atom to form distorted OLa3Ir trigonal pyramids that share corners with two OLa4 tetrahedra and an edgeedge with one OLa3Ir trigonal pyramid. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ir5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ir5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent La3+ and one Ir5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ir5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ir5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ir5+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ir5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ir5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Ir5+ atom. In the thirteenth O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share a cornercorner with one OLa3Ir trigonal pyramid and edges with two equivalent OLa4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share a cornercorner with one OLa3Ir trigonal pyramid and edges with two equivalent OLa4 tetrahedra.