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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Sr2Y4Fe2Cu2O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.67–2.93 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO7 pentagonal bipyramid, edges with two equivalent FeO5 trigonal bipyramids, and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.28–2.46 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.50 Å. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five equivalent CuO5 trigonal bipyramids and edges with two equivalent YO7 pentagonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.87–2.01 Å. Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five equivalent FeO5 trigonal bipyramids and edges with two equivalent YO7 pentagonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.99–2.19 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two Y3+, one Fe3+, and one Cu2+ atom to form distorted OY2FeCu tetrahedra that share corners with six OY4 tetrahedra and edges with two equivalent OSr2Y2FeCu octahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two Y3+, one Fe3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two Y3+, one Fe3+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two Y3+, one Fe3+, and one Cu2+ atom to form distorted OSr2Y2FeCu octahedra that share corners with four equivalent OY4 tetrahedra, an edgeedge with one OSr2Y2FeCu octahedra, and edges with three OY4 tetrahedra. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with four equivalent OSr2Y2FeCu octahedra, corners with six OY4 tetrahedra, and edges with three OY4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–57°. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with eight OY2FeCu tetrahedra, edges with two equivalent OSr2Y2FeCu octahedra, and edges with two equivalent OY4 tetrahedra. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Fe3+, and one Cu2+ atom.
Sr6Y3Fe(Cu4O11)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.68–3.08 Å. In the second Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.68–3.09 Å. In the third 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 2.70–2.98 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.39 Å) and two longer (2.41 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 a spread of Y–O bond distances ranging from 2.38–2.41 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.89–2.06 Å. There are four inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.10 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one FeO6 octahedra and corners with four CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.92–2.07 Å. In the third Cu+2.50+ site, Cu+2.50+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.11 Å. In the fourth Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.90 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two Cu+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two Cu+2.50+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two Cu+2.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, two Y3+, and two equivalent Cu+2.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, two Y3+, and two equivalent Cu+2.50+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, two equivalent Y3+, and two equivalent Cu+2.50+ atoms. In the seventh O2- site, O2- is bonded to four Sr2+ and two Cu+2.50+ atoms to form distorted OSr4Cu2 octahedra that share corners with seven OSr4FeCu octahedra, edges with four OSr4Cu2 octahedra, and a faceface with one OSr4FeCu octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the eighth O2- site, O2- is bonded to four Sr2+, one Fe3+, and one Cu+2.50+ atom to form distorted OSr4FeCu octahedra that share corners with nine OSr4FeCu octahedra, edges with four OSr4Cu2 octahedra, and faces with two equivalent OSr4FeCu octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Fe3+ atoms. In the tenth O2- site, O2- is bonded to four Sr2+, one Fe3+, and one Cu+2.50+ atom to form distorted OSr4FeCu octahedra that share corners with nine OSr4FeCu octahedra, edges with two equivalent OSr4FeCu octahedra, and faces with four OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Cu+2.50+ atoms.
Sr4Y2Fe2Cu4O15 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.07 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.51 Å. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent CuO5 square pyramids and corners with three equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.87–1.95 Å. Cu+2.50+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one FeO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+2.50+ atoms to form distorted corner-sharing OSr2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+2.50+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+2.50+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Fe3+, and one Cu+2.50+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Fe3+ atoms.
Sr2YFeCu2O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.72–2.93 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.41 Å) Y–O bond lengths. Fe3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.94 Å) Fe–O bond length. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.90–2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Fe3+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OSr4FeCu octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Fe3+ atoms.