Materials Data on SrNdMgRuO6 by Materials Project

Abstract

SrNdMgRuO6 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 2.48–2.81 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of Mg–O bond distances ranging from 2.08–2.11 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.82 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of Ru–O bond distances ranging from 1.97–2.00 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 Mg2+, one Nd3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Mg2+, two equivalent Nd3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Mg2+, one Nd3+, and one Ru5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Mg2+, one Nd3+, and one Ru5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Mg2+, one Nd3+, and one Ru5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Mg2+, two equivalent Nd3+, and one Ru5+ atom.