Materials Data on Sr2CeYCu2RuO10 by Materials Project

Abstract

Sr2CeYRuCu2O10 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four equivalent RuO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.75–3.05 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four equivalent RuO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.74–2.96 Å. Ce3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.29 Å) and four longer (2.49 Å) Ce–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.47 Å) Y–O bond lengths. Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with two CuO5 square pyramids, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ru–O bond distances ranging from 1.93–2.04 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one RuO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.94 Å) and one longer (2.21 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one RuO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.95 Å) and one longer (2.17 Å) Cu–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Ru6+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OSr4CuRu octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Ru6+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OSr4CuRu octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ce3+, and two equivalent Cu2+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Ce3+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing OCe2Y2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ru6+ atoms.