Materials Data on SrNdCoRuO6 by Materials Project

Abstract

SrNdCoRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.82 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.87 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.78 Å. In the second Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.87 Å. There are two inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 15–29°. There are a spread of Ru–O bond distances ranging from 1.96–2.00 Å. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–26°. There is four shorter (1.97 Å) and two longer (2.01 Å) Ru–O bond length. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 15–26°. There are four shorter (2.01 Å) and two longer (2.09 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 14–29°. There are a spread of Co–O bond distances ranging from 2.00–2.07 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Nd3+, one Ru5+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Nd3+, one Ru5+, and one Co2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Nd3+, one Ru5+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Nd3+, one Ru5+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Nd3+, one Ru5+, and one Co2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Nd3+, one Ru5+, and one Co2+ atom.