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Crystal Lab › Oxides & frameworks

Thallium cuprate Tl-2223 (superconductor) Tl₂Ba₂Ca₂Cu₃O₁₀

Layered cuprate (triple CuO₂ layers) · space group I₄/mmm (No. 139) · Z = 2

Symmetry elements and Wyckoff positions (interactive)

Thallium cuprate Tl-2223 (superconductor) in I4/mmm

Setting

Loading the group…

Model atom x

y

z

x = 0.10, y = 0.17, z = 0.08

Unit cell

Lattice constants: a = 3.850 Å, b = 3.850 Å, c = 35.600 Å; α = 90°, β = 90°, γ = 90°
Cell volume: 527.7 Å³
Atoms in the cell: 38 (Tl 4, Ba 4, Ca 4, Cu 6, O 20)
Formula units Z: 2
Calculated density: 4.44 g cm⁻³
Shortest contact: 1.925 Å

Coordination

Tl: CN 2 at 2.26 Å (2 O)
Ba: CN 9 at 2.57 Å (9 O)
Ca: CN 8 at 2.46 Å (8 O)
Cu: CN 5 at 1.93 Å (4.67 O)
O: CN 2 at 1.93 Å (1.4 Cu + 0.4 Tl)

About the structure

Three CuO₂ planes per block, separated by Ca, with BaO and double TlO rock-salt layers between the blocks; T꜀ ≈ 125 K, among the highest of the cuprates.
Compare with YBCO in this lab: the superconducting CuO₂ planes are the same, the spacer layers differ; the diffraction model has partial occupancy on Tl and Ca sites.
Coordinates from the Crystallography Open Database, entry 1001366 (open data); hydrogen and water sites with partial occupancy below 0.5 are left out. Some sites are partially occupied in the real crystal.

Atom positions (fractional, one cell)

Atom	x	y	z
Tl	0.0000	0.0000	0.2185
Tl	0.0000	0.0000	0.7815
Tl	0.5000	0.5000	0.7185
Tl	0.5000	0.5000	0.2815
Ba	0.0000	0.0000	0.6428
Ba	0.0000	0.0000	0.3572
Ba	0.5000	0.5000	0.1428
Ba	0.5000	0.5000	0.8572
Ca	0.0000	0.0000	0.5432
Ca	0.0000	0.0000	0.4568
Ca	0.5000	0.5000	0.0432
Ca	0.5000	0.5000	0.9568
Cu	0.0000	0.0000	0.0000
Cu	0.5000	0.5000	0.5000
Cu	0.0000	0.0000	0.0995
Cu	0.0000	0.0000	0.9005
Cu	0.5000	0.5000	0.5995
Cu	0.5000	0.5000	0.4005
O	0.0000	0.5000	0.0000
O	0.5000	0.0000	0.0000
O	0.5000	0.0000	0.5000
O	0.0000	0.5000	0.5000
O	0.0000	0.5000	0.0950
O	0.5000	0.0000	0.0950
O	0.0000	0.5000	0.9050
O	0.5000	0.0000	0.9050
O	0.5000	0.0000	0.5950
O	0.0000	0.5000	0.5950
O	0.5000	0.0000	0.4050
O	0.0000	0.5000	0.4050
O	0.0000	0.0000	0.1550
O	0.0000	0.0000	0.8450
O	0.5000	0.5000	0.6550
O	0.5000	0.5000	0.3450
O	0.0000	0.0000	0.7180
O	0.0000	0.0000	0.2820
O	0.5000	0.5000	0.2180
O	0.5000	0.5000	0.7820

Z, coordination numbers, distances, density and packing on this page are computed from these coordinates.

Other oxides & frameworks

Perovskite (ideal cubic)SrTiO₃ · ABO₃ Rhenium trioxideReO₃ · AB₃ SpinelMgAl₂O₄ · AB₂O₄ CorundumAl₂O₃ · A₂B₃ CupriteCu₂O · A₂B PyriteFeS₂ · AB₂ with S₂²⁻ pairs CalciteCaCO₃ · Carbonate MolybdeniteMoS₂ · Layered AB₂, 6:3 ScheeliteCaWO₄ · ABO₄ tetrahedral oxo-anion Magnetite (inverse spinel)Fe₃O₄ · Inverse spinel AB₂O₄ Ice Ih (oxygen framework)H₂O · Hydrogen-bonded network Barium titanate (tetragonal)BaTiO₃ · Ferroelectric perovskite YBCO superconductorYBa₂Cu₃O₇ · Oxygen-deficient triple perovskite Yttrium titanate (pyrochlore)Y₂Ti₂O₇ · Pyrochlore A₂B₂O₇ Potassium nickel fluorideK₂NiF₄ · Layered perovskite (Ruddlesden–Popper n = 1)Strontium ferrate (Ruddlesden–Popper n = 2)Sr₃Fe₂O₇ · Layered perovskite (Ruddlesden–Popper n = 2)

Open Thallium cuprate Tl-2223 (superconductor) in the 3D viewer → · All structures