$D0_{13}$ (AlCl$_{3}$) Structure (Obsolete): AB3_hP4_164_a_bd-001
| Prototype | AlCl$_{3}$ |
| AFLOW prototype label | AB3_hP4_164_a_bd-001 |
| Strukturbericht designation | $D0_{13}$ |
| ICSD | 155670 |
| Pearson symbol | hP4 |
| Space group number | 164 |
| Space group symbol | $P\overline{3}m1$ |
| AFLOW prototype command |
aflow --proto=AB3_hP4_164_a_bd-001
--params=$a, \allowbreak c/a, \allowbreak z_{3}$ |
- This structure was suggested by (Laschkarew, 1930) and designated as Strukturbericht $D0_{13}$ by (Hermann, 1937). However, in the next edition of Strukturbericht, (Gottfried, 1937) changed the AlCl$_{3}$ structure to the one found by (Ketellar, 1935), and designated it as $D0_{15}$. Neither of these structures is currently accepted. The accepted structure is body-centered orthorhombic, space group $C2/m #12$.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (1a) | Al I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (1b) | Cl I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (2d) | Cl II |
| $\mathbf{B_{4}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (2d) | Cl II |
References
- W. E. Laschkarew, Zur Struktur AlCl$_{3}$, Z. Anorganische und Allgemeine Chemie 193, 270–276 (1930), doi:10.1002/zaac.19301930123.
- C. Gottfried and F. Schossberger, eds., Strukturbericht Band III 1933-1935 (Akademische Verlagsgesellschaft M. B. H., Leipzig, 1937).
- J. A. A. Ketelaar, Die Kristallstruktur der Aluminiumhalogenide II, Z. Krystallogr. 90, 237–255 (1935), doi:10.1524/zkri.1935.90.1.237.
Found in
- C. Hermann, O. Lohrmann, and H. Philipp, eds., Strukturbericht Band II 1928-1932 (Akademische Verlagsgesellschaft M. B. H., Leipzig, 1937).
Prototype Generator
aflow --proto=AB3_hP4_164_a_bd --params=$a,c/a,z_{3}$