Materials Data on SrPrZnRuO6 by Materials Project

Abstract

SrPrRuZnO6 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 2.48–2.80 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.83 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Ru–O bond distances ranging from 1.98–2.00 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Zn–O bond distances ranging from 2.10–2.16 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 Zn2+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Sr2+, one Pr3+, one Ru5+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr3+, one Ru5+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Pr3+, one Ru5+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr3+, one Ru5+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Pr3+, one Ru5+, and one Zn2+ atom.