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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
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
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
YBa2Cu4O8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.12 Å. Y3+ is bonded in a distorted q6 geometry to two equivalent Cu+2.25+ and eight O2- atoms. Both Y–Cu bond lengths are 2.42 Å. There are four shorter (2.56 Å) and four longer (2.57 Å) Y–O bond lengths. There are two 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 1.87–1.94 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a 5-coordinate geometry to one Y3+ and five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.25+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 17°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.25+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu+2.25+ atoms.
YbBa2Cu4O8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.16 Å. Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Yb–O bond lengths are 2.43 Å. There are two inequivalent Cu+2.25+ sites. In the first 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 1.92–2.50 Å. In the second 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 1.83–1.93 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu+2.25+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two equivalent Cu+2.25+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two equivalent Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Cu+2.25+ atoms.
YBa2Cu4O8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.05 Å. Y3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Y–O bond lengths are 2.18 Å. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.99–2.16 Å. In the second 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 1.87–1.91 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.25+ atoms to form distorted OBa4Cu2 octahedra that share corners with four equivalent OBa4Cu2 octahedra, corners with four equivalent OBa2YCu2 trigonal bipyramids, edges with four equivalent OBa4Cu2 octahedra, and faces with two equivalent OBa2YCu2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu+2.25+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+, one Y3+, and two equivalent Cu+2.25+ atoms to form distorted OBa2YCu2 trigonal bipyramids that share corners with four equivalent OBa4Cu2 octahedra, corners with five equivalent OBa2YCu2 trigonal bipyramids, and faces with two equivalent OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 57°. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu+2.25+ atoms.
YBa2Cu4O8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.01 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Y–O bond lengths are 2.42 Å. There are two inequivalent Cu+2.25+ sites. In the first 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 1.96–2.31 Å. In the second 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 1.85–1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.25+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 11°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.25+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu+2.25+ atoms.
ErBa2Cu4O8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.02 Å. Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.40 Å) Er–O bond lengths. There are two inequivalent Cu+2.25+ sites. In the first 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 1.95–2.32 Å. In the second 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 1.85–1.95 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu+2.25+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Er3+, and two equivalent Cu+2.25+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Er3+, and two equivalent Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.25+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 11°.
DyBa2Cu4O8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.01 Å. Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.42 Å) Dy–O bond lengths. There are two inequivalent Cu+2.25+ sites. In the first 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 1.96–2.31 Å. In the second 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 1.85–1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu+2.25+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Dy3+, and two equivalent Cu+2.25+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Dy3+, and two equivalent Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.25+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 11°.
TmBa2Cu4O8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.03 Å. Tm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.39 Å) Tm–O bond lengths. There are two inequivalent Cu+2.25+ sites. In the first 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 1.95–2.33 Å. In the second 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 1.85–1.95 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu+2.25+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Tm3+, and two equivalent Cu+2.25+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Tm3+, and two equivalent Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.25+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 11°.
HoBa2Cu4O8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.02 Å. Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.41 Å) Ho–O bond lengths. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.96 Å) and one longer (2.32 Å) Cu–O bond lengths. In the second 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 1.85–1.95 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu+2.25+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Ho3+, and two equivalent Cu+2.25+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Ho3+, and two equivalent Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.25+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 11°.
GdBa2Cu4O8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are four shorter (2.78 Å) and six longer (2.99 Å) Ba–O bond lengths. Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.43 Å) Gd–O bond lengths. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.97 Å) and one longer (2.29 Å) Cu–O bond lengths. In the second 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 1.84–1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.25+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 11°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu+2.25+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu+2.25+ atoms.
Ba2Eu(CuO2)4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.04 Å. Eu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Eu–O bond lengths are 2.47 Å. There are two inequivalent Cu+2.25+ sites. In the first 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 1.95–2.31 Å. In the second 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 1.85–1.95 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.25+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Eu3+, and two equivalent Cu+2.25+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Eu3+, and two equivalent Cu+2.25+ atoms.
Ba2Sm(CuO2)4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.03 Å. Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Sm–O bond lengths are 2.46 Å. There are two inequivalent Cu+2.25+ sites. In the first 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 1.97–2.31 Å. In the second 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 1.85–1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.25+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.25+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.25+ atoms.
Ba2Cu3O6 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.77 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.81 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.99 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four O2- atoms. All Ba–O bond lengths are 2.62 Å. There are four inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.88 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.87 Å) and three longer (1.88 Å) Cu–O bond length. In the third Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.89 Å) Cu–O bond length. In the fourth Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.88 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Cu+2.67+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Cu+2.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Cu+2.67+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Cu+2.67+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Cu+2.67+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Cu+2.67+ atoms.
Li3Ti(CuO2)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share edges with two equivalent TiO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with four LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.14–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are four shorter (2.09 Å) and two longer (2.70 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are four shorter (1.98 Å) and two longer (2.07 Å) Ti–O bond lengths. There are three 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 equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with two equivalent TiO6 octahedra and edges with six LiO6 octahedra. There are two shorter (1.98 Å) and four longer (2.13 Å) Cu–O bond lengths. In the third Cu+2.25+ site, Cu+2.25+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.62 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Ti4+, and two equivalent Cu+2.25+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Li1+, one Ti4+, and three Cu+2.25+ atoms. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Cu+2.25+ atoms to form distorted corner-sharing OLi2Cu3 trigonal bipyramids.
Sr3Ca(CuO2)4 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.61 Å) and two longer (2.67 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Sr–O bond lengths are 2.61 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.61 Å) Ca–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is three shorter (1.97 Å) and one longer (1.98 Å) Cu–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form distorted OSr2Ca2Cu2 octahedra that share corners with fourteen OSr2Ca2Cu2 octahedra, edges with four OSr2Ca2Cu2 octahedra, and faces with four OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Cu2+ atoms to form OSr4Cu2 octahedra that share corners with fourteen OSr2Ca2Cu2 octahedra, edges with four OSr2Ca2Cu2 octahedra, and faces with four OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the third O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu2+ atoms to form distorted OCa4Cu2 octahedra that share corners with fourteen OSr2Ca2Cu2 octahedra, edges with four equivalent OCa4Cu2 octahedra, and faces with four equivalent OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+ and two Cu2+ atoms to form OSr4Cu2 octahedra that share corners with fourteen OSr2Ca2Cu2 octahedra, edges with four equivalent OSr4Cu2 octahedra, and faces with four OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the fifth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°.
BaSrY(CuO2)4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.03 Å. Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.74–2.95 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 2.40–2.43 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 1.86–1.95 Å. In the second 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 1.85–1.95 Å. 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 1.94–2.28 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 1.94–2.18 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.25+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 10°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two Cu+2.25+ atoms to form a mixture of distorted edge and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 10°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.25+ atoms. In the fourth 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 fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.25+ atoms. In the sixth 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 seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Cu+2.25+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Sr2+ and three Cu+2.25+ atoms.