Tetragonal PZT [Pb(ZrxTi1–x)O3] Structure: A3BC_tP5_99_bc_a_b
| Prototype | : | Pb(Zr0.52Ti0.48)O3 |
| AFLOW prototype label | : | A3BC_tP5_99_bc_a_b |
| Strukturbericht designation | : | None |
| Pearson symbol | : | tP5 |
| Space group number | : | 99 |
| Space group symbol | : | $\mbox{P4mm}$ |
| AFLOW prototype command | : | aflow --proto=A3BC_tP5_99_bc_a_b --params=$a,c/a,z_{1},z_{2},z_{3},z_{4}$ |
- This is a tetragonal ferroelectric distortion of the perovskite structure. In PbZrxTi1–xO3 (aka PZT) it is found for $x<0.52$. Although the first (2b) site is nearly equally occupied by Zr and Ti atoms, the pictures use Zr atoms. Compare this to the monoclinic PZT structure. To recover the cubic perovskite structure, take $c=a$, $z_{1}=0$, $z_{2}=1/2$, $z_{3}=0$, $z_{4}=1/2$.
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:
\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & =&z_{1} \, \mathbf{a}_{3}& =&z_{1} \, c \, \mathbf{\hat{z}}& \left(1a\right) & \mbox{Pb} \\ \mathbf{B}_{2} & =&\frac12 \, \mathbf{a}_{1}+ \frac12 \, \mathbf{a}_{2}+ z_{2} \, \mathbf{a}_{3}& =&\frac12 \, a \, \mathbf{\hat{x}}+ \frac12 \, a \, \mathbf{\hat{y}}+ z_{2} \, c \, \mathbf{\hat{z}}& \left(1b\right) & \mbox{O I} \\ \mathbf{B}_{3} & =&\frac12 \, \mathbf{a}_{1}+ \frac12 \, \mathbf{a}_{2}+ z_{3} \, \mathbf{a}_{3}& =&\frac12 \, a \, \mathbf{\hat{x}}+ \frac12 \, a \, \mathbf{\hat{y}}+ z_{3} \, c \, \mathbf{\hat{z}}& \left(1b\right) & \mbox{Zr} \\ \mathbf{B}_{4} & =&\frac12 \, \mathbf{a}_{1}+ z_{4} \, \mathbf{a}_{3}& =&\frac12 \, a \, \mathbf{\hat{x}}+ z_{4} \, c \, \mathbf{\hat{z}}& \left(2c\right) & \mbox{O II} \\ \mathbf{B}_{5} & =&\frac12 \, \mathbf{a}_{2}+ z_{4} \, \mathbf{a}_{3}& =&\frac12 \, a \, \mathbf{\hat{y}}+ z_{4} \, c \, \mathbf{\hat{z}}& \left(2c\right) & \mbox{O II} \\ \end{array} \]References
- B. Noheda, J. A. Gonzalo, L. E. Cross, R. Guo, S.–E. Park, D. E. Cox, and G. Shirane, Tetragonal–to–monoclinic phase transition in a ferroelectric perovskite: The structure of PbZr0.52Ti0.48O3, Phys. Rev. B 61, 8687–8695 (2000), doi:10.1103/PhysRevB.61.8687.