Materials Data on SrPrNiRuO6 by Materials Project

Abstract

SrPrRuNiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.79 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.80 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 21–29°. There are a spread of Ru–O bond distances ranging from 1.97–1.99 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 21–29°. There are a spread of Ni–O bond distances ranging from 2.07–2.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Pr3+, one Ru5+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Pr3+, one Ru5+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr3+, one Ru5+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Pr3+, one Ru5+, and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr3+, one Ru5+, and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Pr3+, one Ru5+, and one Ni2+ atom.