Materials Data on SrPrFeRuO6 by Materials Project

Abstract

SrPrRuFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.80 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.83 Å. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are four shorter (2.02 Å) and two longer (2.03 Å) Ru–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are two shorter (2.02 Å) and four longer (2.04 Å) Fe–O bond lengths. 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 Ru4+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Pr3+, one Ru4+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Pr3+, one Ru4+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr3+, one Ru4+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr3+, one Ru4+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Pr3+, one Ru4+, and one Fe3+ atom.