Materials Data on Ba3NdIr2O9 by Materials Project

Abstract

Ba3NdIr2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.33 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.45 Å. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are four shorter (2.30 Å) and two longer (2.32 Å) Nd–O bond lengths. Ir+4.50+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent NdO6 octahedra and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Ir–O bond distances ranging from 1.98–2.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Ir+4.50+ atoms to form distorted corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nd3+, and one Ir+4.50+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ir+4.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nd3+, and one Ir+4.50+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nd3+, and one Ir+4.50+ atom.