Materials Data on Sr2CeEuCu2RuO10 by Materials Project

Abstract

RuSr2EuCeCu2O10 crystallizes in the monoclinic Cm 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 2.77–3.14 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 2.76–3.02 Å. Eu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.55 Å) Eu–O bond lengths. Ce3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.28 Å) and four longer (2.54 Å) Ce–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 4°. There are a spread of Ru–O bond distances ranging from 1.94–1.97 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 3°. There are four shorter (1.95 Å) and one longer (2.20 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 3°. There are four shorter (1.96 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 distorted OSr4CuRu octahedra that share corners with thirteen OSr2Eu2Cu2 octahedra, edges with four equivalent OSr4CuRu octahedra, and faces with four equivalent OSr2Eu2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 7–55°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Ru6+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OSr4CuRu octahedra. The corner-sharing octahedra tilt angles range from 7–10°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Eu3+, and two equivalent Cu2+ atoms to form distorted OSr2Eu2Cu2 octahedra that share corners with six OSr2Eu2Cu2 octahedra, corners with six equivalent OCe2Eu2 tetrahedra, edges with two equivalent OSr2Eu2Cu2 octahedra, an edgeedge with one OCe2Eu2 tetrahedra, and faces with six OSr2Eu2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 8–55°. 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 Eu3+ and two equivalent Ce3+ atoms to form OCe2Eu2 tetrahedra that share corners with six equivalent OSr2Eu2Cu2 octahedra, corners with four equivalent OCe2Eu2 tetrahedra, an edgeedge with one OSr2Eu2Cu2 octahedra, and edges with four equivalent OCe2Eu2 tetrahedra. The corner-sharing octahedra tilt angles range from 4–68°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ru6+ atoms.