Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: ABC2_tP4_123_d_a_f

  • M. J. Mehl, D. Hicks, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 1, Comp. Mat. Sci. 136, S1-S828 (2017). (doi=10.1016/j.commatsci.2017.01.017)
  • D. Hicks, M. J. Mehl, E. Gossett, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 2, Comp. Mat. Sci. 161, S1-S1011 (2019). (doi=10.1016/j.commatsci.2018.10.043)
  • D. Hicks, M.J. Mehl, M. Esters, C. Oses, O. Levy, G.L.W. Hart, C. Toher, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 3, Comp. Mat. Sci. 199, 110450 (2021). (doi=10.1016/j.commatsci.2021.110450)

CaCuO2 Structure: ABC2_tP4_123_d_a_f

Picture of Structure; Click for Big Picture
Prototype : CaCuO2
AFLOW prototype label : ABC2_tP4_123_d_a_f
Strukturbericht designation : None
Pearson symbol : tP4
Space group number : 123
Space group symbol : $\text{P4/mmm}$
AFLOW prototype command : aflow --proto=ABC2_tP4_123_d_a_f
--params=
$a$,$c/a$


Other compounds with this structure

  • (Ba,Sr)CuO2, (Sr,La)CuO2, (Sr,Ca)CuO2, LaNiO2, NdNiO2, CsNiF2, KNiF2, LiNiF2, NaNiF2, and RbNiF2

  • As noted in (Siegrist, 1988) this is the parent structure of the high-temperature cuprate superconductors.

Simple Tetragonal primitive vectors:

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

Basis vectors:

\[ \begin{array}{ccccccc} & & \text{Lattice Coordinates} & & \text{Cartesian Coordinates} &\text{Wyckoff Position} & \text{Atom Type} \\ \mathbf{B}_{1} & =&0 \, \mathbf{a}_{1} + 0 \, \mathbf{a}_{2} + 0 \, \mathbf{a}_{3} & =&0 \mathbf{\hat{x}} + 0 \mathbf{\hat{y}} + 0 \mathbf{\hat{z}} & \left(1a\right) & \text{Cu} \\ \mathbf{B}_{2} & =&\frac12 \, \mathbf{a}_{1}+ \frac12 \, \mathbf{a}_{2}+ \frac12 \, \mathbf{a}_{3}& =&\frac12 \, a \, \mathbf{\hat{x}}+ \frac12 \, a \, \mathbf{\hat{y}}+ \frac12 \, c \, \mathbf{\hat{z}}& \left(1d\right) & \text{Ca} \\ \mathbf{B}_{3} & =&\frac12 \, \mathbf{a}_{2}& =&\frac12 \, a \, \mathbf{\hat{y}}& \left(2f\right) & \text{O} \\ \mathbf{B}_{4} & =&\frac12 \, \mathbf{a}_{1}& =&\frac12 \, a \, \mathbf{\hat{x}}& \left(2f\right) & \text{O} \\ \end{array} \]

References

  • T. Siegrist, S. M. Zahurak, D. W. Murphy, and R. S. Roth, The parent structure of the layered high–temperature superconductors, Nature 334, 231–232 (1988), doi:10.1038/334231a0.

Geometry files


Prototype Generator

aflow --proto=ABC2_tP4_123_d_a_f --params=

Species:

Running:

Output: