Materials Data on Ba3SrNd2(IrO6)2 by Materials Project

Abstract

Ba3SrNd2(IrO6)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three 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 2.77–3.32 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 2.76–3.31 Å. In the third 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 2.76–3.39 Å. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.73–3.30 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are a spread of Nd–O bond distances ranging from 2.31–2.34 Å. In the second Nd3+ site, Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are a spread of Nd–O bond distances ranging from 2.31–2.34 Å. There are two inequivalent Ir5+ sites. In the first Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six NdO6 octahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are a spread of Ir–O bond distances ranging from 1.98–2.00 Å. In the second Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six NdO6 octahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are a spread of Ir–O bond distances ranging from 1.97–2.00 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nd3+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, one Nd3+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Nd3+, and one Ir5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Nd3+, and one Ir5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nd3+, and one Ir5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, one Nd3+, and one Ir5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Nd3+, and one Ir5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Nd3+, and one Ir5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Sr2+, one Nd3+, and one Ir5+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Sr2+, one Nd3+, and one Ir5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Nd3+, and one Ir5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Nd3+, and one Ir5+ atom.