High Temperature Bi$_{5}$PbTi$_{3}$O$_{14}$Cl Structure: A6BC14D3_tP24_123_g2h_c_e2g2i_bg-001
| Prototype | Bi$_{5}$ClO$_{14}$PbTi$_{3}$ |
| AFLOW prototype label | A6BC14D3_tP24_123_g2h_c_e2g2i_bg-001 |
| ICSD | 97100 |
| CCDC | 1656430 |
| Pearson symbol | tP24 |
| Space group number | 123 |
| Space group symbol | $P4/mmm$ |
| AFLOW prototype command |
aflow --proto=A6BC14D3_tP24_123_g2h_c_e2g2i_bg-001
--params=$a, \allowbreak c/a, \allowbreak z_{4}, \allowbreak z_{5}, \allowbreak z_{6}, \allowbreak z_{7}, \allowbreak z_{8}, \allowbreak z_{9}, \allowbreak z_{10}, \allowbreak z_{11}$ |
- This is the high temperature form of Bi$_{5}$PbTi$_{3}$O$_{14}$Cl, with data taken at 600°.
- Below 590° it transforms into the orthorhombic-temperature structure.
- The bismuth (4c) sites are actually 83.3% bismuth and 16.7% lead.
- The AFLOW prototype label criterion shifts the origin by $\frac12 c \hat{z}$, moving the Ti I atom from the (1a) to the (1b) site.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (1b) | Ti I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}$ | (1c) | Cl I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (2e) | O I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (2e) | O I |
| $\mathbf{B_{5}}$ | = | $z_{4} \, \mathbf{a}_{3}$ | = | $c z_{4} \,\mathbf{\hat{z}}$ | (2g) | Bi I |
| $\mathbf{B_{6}}$ | = | $- z_{4} \, \mathbf{a}_{3}$ | = | $- c z_{4} \,\mathbf{\hat{z}}$ | (2g) | Bi I |
| $\mathbf{B_{7}}$ | = | $z_{5} \, \mathbf{a}_{3}$ | = | $c z_{5} \,\mathbf{\hat{z}}$ | (2g) | O II |
| $\mathbf{B_{8}}$ | = | $- z_{5} \, \mathbf{a}_{3}$ | = | $- c z_{5} \,\mathbf{\hat{z}}$ | (2g) | O II |
| $\mathbf{B_{9}}$ | = | $z_{6} \, \mathbf{a}_{3}$ | = | $c z_{6} \,\mathbf{\hat{z}}$ | (2g) | O III |
| $\mathbf{B_{10}}$ | = | $- z_{6} \, \mathbf{a}_{3}$ | = | $- c z_{6} \,\mathbf{\hat{z}}$ | (2g) | O III |
| $\mathbf{B_{11}}$ | = | $z_{7} \, \mathbf{a}_{3}$ | = | $c z_{7} \,\mathbf{\hat{z}}$ | (2g) | Ti II |
| $\mathbf{B_{12}}$ | = | $- z_{7} \, \mathbf{a}_{3}$ | = | $- c z_{7} \,\mathbf{\hat{z}}$ | (2g) | Ti II |
| $\mathbf{B_{13}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+c z_{8} \,\mathbf{\hat{z}}$ | (2h) | Bi II |
| $\mathbf{B_{14}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}- z_{8} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- c z_{8} \,\mathbf{\hat{z}}$ | (2h) | Bi II |
| $\mathbf{B_{15}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+z_{9} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+c z_{9} \,\mathbf{\hat{z}}$ | (2h) | Bi III |
| $\mathbf{B_{16}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}- z_{9} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- c z_{9} \,\mathbf{\hat{z}}$ | (2h) | Bi III |
| $\mathbf{B_{17}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+z_{10} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+c z_{10} \,\mathbf{\hat{z}}$ | (4i) | O IV |
| $\mathbf{B_{18}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+z_{10} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+c z_{10} \,\mathbf{\hat{z}}$ | (4i) | O IV |
| $\mathbf{B_{19}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}- z_{10} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}- c z_{10} \,\mathbf{\hat{z}}$ | (4i) | O IV |
| $\mathbf{B_{20}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- z_{10} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- c z_{10} \,\mathbf{\hat{z}}$ | (4i) | O IV |
| $\mathbf{B_{21}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+z_{11} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+c z_{11} \,\mathbf{\hat{z}}$ | (4i) | O V |
| $\mathbf{B_{22}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+z_{11} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+c z_{11} \,\mathbf{\hat{z}}$ | (4i) | O V |
| $\mathbf{B_{23}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}- z_{11} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}- c z_{11} \,\mathbf{\hat{z}}$ | (4i) | O V |
| $\mathbf{B_{24}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- z_{11} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- c z_{11} \,\mathbf{\hat{z}}$ | (4i) | O V |
References
- A. M. Kusainova, S. Y. Stefanovich, J. T. S. Irvinea, and P. Lightfoot, Structure–property correlations in the new ferroelectric Bi$_{5}$PbTi$_{3}$O$_{14}$Cl and related layered oxyhalide intergrowth phases, J. Mater. Chem. 12, 3413–3418 (2002), doi:10.1039/b208245d.
First cited in
- N. Anderson, M. J. Mehl, H. Eckert, S. Divilov, X. Campilongo, S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 5. Submitted to Computational Materials Science (2026).
Geometry files
Prototype Generator
aflow --proto=A6BC14D3_tP24_123_g2h_c_e2g2i_bg --params=$a,c/a,z_{4},z_{5},z_{6},z_{7},z_{8},z_{9},z_{10},z_{11}$