$D0_{13}$ (AlCl3) (obsolete) Structure : AB3_hP4_164_b_ad
| Prototype | : | AlCl3 |
| AFLOW prototype label | : | AB3_hP4_164_b_ad |
| Strukturbericht designation | : | $D0_{13}$ |
| Pearson symbol | : | hP4 |
| Space group number | : | 164 |
| Space group symbol | : | $P\bar{3}m1$ |
| AFLOW prototype command | : | aflow --proto=AB3_hP4_164_b_ad --params=$a$,$c/a$,$z_{3}$ |
- 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) designated the AlCl3 structure found by (Ketellar, 1935) as $D0_{15}$. This structure, however, has a lower symmetry than the currently accepted structure, which we previously designated $D0_{15}$ and is body–centered orthorhombic, space group $C2/m$ #12.
Trigonal Hexagonal primitive vectors:
\[ \begin{array}{ccc} \mathbf{a}_1 & = & \frac12 \, a \, \mathbf{\hat{x}} - \frac{\sqrt3}2 \, a \, \mathbf{\hat{y}} \\ \mathbf{a}_2 & = & \frac12 \, a \, \mathbf{\hat{x}} + \frac{\sqrt3}2 \, a \, \mathbf{\hat{y}} \\ \mathbf{a}_3 & = & c \, \mathbf{\hat{z}} \\ \end{array} \]
Basis vectors:
\[ \begin{array}{ccccccc} & & \text{Lattice Coordinates} & & \text{Cartesian Coordinates} &\text{Wyckoff Position} & \text{Atom Type} \\ \mathbf{B}_{1} & = & 0 \, \mathbf{a}_{1} + 0 \, \mathbf{a}_{2} + 0 \, \mathbf{a}_{3} & = & 0 \, \mathbf{\hat{x}} + 0 \, \mathbf{\hat{y}} + 0 \, \mathbf{\hat{z}} & \left(1a\right) & \text{Cl I} \\ \mathbf{B}_{2} & = & \frac{1}{2} \, \mathbf{a}_{3} & = & \frac{1}{2}c \, \mathbf{\hat{z}} & \left(1b\right) & \text{Al} \\ \mathbf{B}_{3} & = & \frac{1}{3} \, \mathbf{a}_{1} + \frac{2}{3} \, \mathbf{a}_{2} + z_{3} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}} + \frac{1}{2\sqrt{3}}a \, \mathbf{\hat{y}} + z_{3}c \, \mathbf{\hat{z}} & \left(2d\right) & \text{Cl II} \\ \mathbf{B}_{4} & = & \frac{2}{3} \, \mathbf{a}_{1} + \frac{1}{3} \, \mathbf{a}_{2}-z_{3} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}}- \frac{1}{2\sqrt{3}}a \, \mathbf{\hat{y}}-z_{3}c \, \mathbf{\hat{z}} & \left(2d\right) & \text{Cl II} \\ \end{array} \]References
- W. E. Laschkarew, Zur Struktur AlCl3, Z. Anorg. Allg. Chem. 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. Die Kristallstruktur von AlCl3, Zeitschrift für Kristallographie – Crystalline Materials 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).