Materials Data on Sr4CeY3Fe2(Cu2O9)2 by Materials Project

Abstract

Sr4CeY3Fe2(Cu2O9)2 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.71–3.03 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.74–2.99 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.73–2.91 Å. In the fourth 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 2.61–3.10 Å. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.48 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.64 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.50 Å. In the third Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.60 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There is three shorter (1.93 Å) and two longer (1.99 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.01 Å. There are four inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.97 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.84 Å) and three longer (1.97 Å) Cu–O bond length. In the third Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.13 Å. In the fourth Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.13 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two Cu+2.25+ atoms. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two Cu+2.25+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Fe3+, and one Cu+2.25+ atom to form distorted OSr4FeCu octahedra that share corners with nine OSr4Cu2 octahedra, edges with four equivalent OSr4FeCu octahedra, and faces with two equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+, one Fe3+, and one Cu+2.25+ atom to form a mixture of distorted corner and edge-sharing OSr4FeCu octahedra. The corner-sharing octahedral tilt angles are 2°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+2.25+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Ce4+, and two equivalent Cu+2.25+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+2.25+ atoms to form distorted OSr2Y2Cu2 octahedra that share corners with two equivalent OSr2Y2Cu2 octahedra, corners with six OY4 tetrahedra, edges with two equivalent OSr2Y2Cu2 octahedra, and an edgeedge with one OY4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ce4+, and two equivalent Cu+2.25+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Fe3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Fe3+ atoms. In the thirteenth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with four equivalent OSr2Y2Cu2 octahedra, corners with four equivalent OY4 tetrahedra, and edges with four equivalent OY4 tetrahedra. The corner-sharing octahedral tilt angles are 70°. In the fourteenth O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Y3+ atoms to form a mixture of corner and edge-sharing OCe2Y2 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with two equivalent OSr2Y2Cu2 octahedra, corners with four equivalent OY4 tetrahedra, an edgeedge with one OSr2Y2Cu2 octahedra, and edges with four equivalent OY4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. In the sixteenth O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Y3+ atoms to form a mixture of corner and edge-sharing OCe2Y2 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Sr2+ and two equivalent Cu+2.25+ atoms to form distorted OSr4Cu2 octahedra that share corners with ten OSr4Cu2 octahedra, edges with two equivalent OSr4Cu2 octahedra, and faces with four OSr4FeCu octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Cu+2.25+ atoms.