DOI: 10.17188/1734180
title: Materials Data on Sr4CeY3Cu4(RuO10)2 by Materials Project

description: Sr4CeY3Cu4(RuO10)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent 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 2.74–2.97 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.68–3.13 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent 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 2.74–2.93 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.67–3.16 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. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.25 Å) and four longer (2.62 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.47 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.25 Å) and four longer (2.62 Å) Y–O bond lengths. There are two inequivalent Ru6+ sites. In the first Ru6+ site, 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 four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There is five shorter (1.93 Å) and one longer (1.98 Å) Ru–O bond length. In the second Ru6+ site, 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 four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ru–O bond distances ranging from 1.92–2.00 Å. There are four 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 (1.95 Å) and one longer (2.14 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 and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.93 Å) and one longer (2.27 Å) Cu–O bond lengths. In the third 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 (2.17 Å) Cu–O bond lengths. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one RuO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.93 Å) and one longer (2.29 Å) Cu–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ce3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu2+ atoms to form distorted OSr2Y2Cu2 octahedra that share corners with two equivalent OSr2Y2Cu2 octahedra, corners with six equivalent OY4 tetrahedra, edges with two equivalent OSr2Y2Cu2 octahedra, an edgeedge with one OY4 tetrahedra, and faces with four equivalent OSr2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles are 4°. 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 to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu2+ atoms to form distorted OSr2Y2Cu2 octahedra that share corners with two equivalent OSr2Y2Cu2 octahedra, corners with six equivalent OY4 tetrahedra, edges with two equivalent OSr2Y2Cu2 octahedra, an edgeedge with one OY4 tetrahedra, and faces with four equivalent OSr2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the fifth 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 octahedral tilt angles are 6°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Ru6+, and one Cu2+ atom. In the seventh 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 octahedral tilt angles are 11°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Ru6+, and one Cu2+ atom. In the ninth O2- site, O2- is bonded to two equivalent Ce3+ and two equivalent Y3+ atoms to form a mixture of corner and edge-sharing OCe2Y2 tetrahedra. In the tenth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with twelve OSr2Y2Cu2 octahedra, corners with four equivalent OY4 tetrahedra, edges with two OSr2Y2Cu2 octahedra, and edges with four equivalent OY4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–70°. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ru6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ru6+ atoms.