Materials Data on SrNdNiRuO6 by Materials Project

Abstract

SrNdNiRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.07 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.86 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–31°. There are a spread of Ru–O bond distances ranging from 1.98–2.02 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 22–31°. There are a spread of Ni–O bond distances ranging from 1.98–2.13 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Nd3+, one Ru5+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Nd3+, one Ru5+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Nd3+, one Ru5+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Nd3+, one Ru5+, and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Nd3+, one Ru5+, and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Nd3+, one Ru5+, and one Ni2+ atom.