Materials Data on SrCaYRuO6 by Materials Project

Abstract

SrCaYRuO6 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 2.50–2.89 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.93 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–34°. There are a spread of Y–O bond distances ranging from 2.24–2.27 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 26–34°. There are a spread of Ru–O bond distances ranging from 1.98–2.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Ca2+, one Y3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ca2+, one Y3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ca2+, one Y3+, and one Ru5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Ca2+, one Y3+, and one Ru5+ atom. In the fifth O2- site, O2- is bonded to one Sr2+, one Ca2+, one Y3+, and one Ru5+ atom to form distorted corner-sharing OSrCaYRu tetrahedra. In the sixth O2- site, O2- is bonded to one Sr2+, one Ca2+, one Y3+, and one Ru5+ atom to form distorted corner-sharing OSrCaYRu tetrahedra.