0201 [(La,Ba)2CuO4] High–Tc Structure: AB2C4_tI14_139_a_e_ce

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Prototype : (La,Ba)2CuO4
AFLOW prototype label : AB2C4_tI14_139_a_e_ce
Strukturbericht designation : None
Pearson symbol : tI14
Space group number : 139
Space group symbol : $\mbox{I4/mmm}$
AFLOW prototype command : aflow --proto=AB2C4_tI14_139_a_e_ce
--params=
$a$,$c/a$,$z_{3}$,$z_{4}$


  • The original high-temperature (30K) superconductor found by Bednorz and Mueller. Barium and lanthanum atoms are distributed randomly on the lanthanum sublattice. The ground state structure of the parent compound, La2CuO4, is an orthorhombic distortion of this unit cell.

Body-centered Tetragonal primitive vectors:

\[ \begin{array}{ccc} \mathbf{a}_1 & = & - \frac12 \, a \, \mathbf{\hat{x}} + \frac12 \, a \, \mathbf{\hat{y}} + \frac12 \, c \, \mathbf{\hat{z}}\\ \mathbf{a}_2 & = & ~ \frac12 \, a \, \mathbf{\hat{x}} - \frac12 \, a \, \mathbf{\hat{y}} + \frac12 \, c \, \mathbf{\hat{z}}\\ \mathbf{a}_3 & = & ~ \frac12 \, a \, \mathbf{\hat{x}} + \frac12 \, a \, \mathbf{\hat{y}} - \frac12 \, c \, \mathbf{\hat{z}}\\ \end{array} \]

Basis vectors:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & =&0 \, \mathbf{a}_{1} + 0 \, \mathbf{a}_{2} + 0 \, \mathbf{a}_{3} & =&0 \mathbf{\hat{x}} + 0 \mathbf{\hat{y}} + 0 \mathbf{\hat{z}} & \left(2a\right) & \mbox{Cu} \\ \mathbf{B}_{2} & =&\frac12 \, \mathbf{a}_{1}+ \frac12 \, \mathbf{a}_{3}& =&\frac12 \, a \, \mathbf{\hat{y}}& \left(4c\right) & \mbox{O I} \\ \mathbf{B}_{3} & =&\frac12 \, \mathbf{a}_{2}+ \frac12 \, \mathbf{a}_{3}& =&\frac12 \, a \, \mathbf{\hat{x}}& \left(4c\right) & \mbox{O I} \\ \mathbf{B}_{4} & =&z_{3} \, \mathbf{a}_{1}+ z_{3} \, \mathbf{a}_{2}& =&z_{3} \, c \, \mathbf{\hat{z}}& \left(4e\right) & \mbox{La/Ba} \\ \mathbf{B}_{5} & =&- z_{3} \, \mathbf{a}_{1}- z_{3} \, \mathbf{a}_{2}& =&- z_{3} \, c \, \mathbf{\hat{z}}& \left(4e\right) & \mbox{La/Ba} \\ \mathbf{B}_{6} & =&z_{4} \, \mathbf{a}_{1}+ z_{4} \, \mathbf{a}_{2}& =&z_{4} \, c \, \mathbf{\hat{z}}& \left(4e\right) & \mbox{O II} \\ \mathbf{B}_{7} & =&- z_{4} \, \mathbf{a}_{1}- z_{4} \, \mathbf{a}_{2}& =&- z_{4} \, c \, \mathbf{\hat{z}}& \left(4e\right) & \mbox{O II} \\ \end{array} \]

References

  • J. D. Jorgensen, H.–B. Schüttler, D. G. Hinks, D. W. Capone, II, K. Zhang, M. B. Brodsky, and D. J. Scalapino, Lattice instability and high–Tc superconductivity in La2–xBaxCuO4, Phys. Rev. Lett. 58, 1024–1029 (1987), doi:10.1103/PhysRevLett.58.1024.

Found in

  • H. Shaked, P. M. Keane, J. C. Rodrigues, F. F. Owen, R. L. Hitterman, and J. D. Jorgensen, Crystal Structures of the High–Tc Superconducting Copper–Oxides (Elsevier Science B. V., Amsterdam, 1994).

Geometry files


Prototype Generator

aflow --proto=AB2C4_tI14_139_a_e_ce --params=

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