AlCl$_{3}$ Structure: AB3_mC16_12_g_ij-001
| Prototype | AlCl$_{3}$ |
| AFLOW prototype label | AB3_mC16_12_g_ij-001 |
| ICSD | 39566 |
| Pearson symbol | mC16 |
| Space group number | 12 |
| Space group symbol | $C2/m$ |
| AFLOW prototype command |
aflow --proto=AB3_mC16_12_g_ij-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak \beta, \allowbreak y_{1}, \allowbreak x_{2}, \allowbreak z_{2}, \allowbreak x_{3}, \allowbreak y_{3}, \allowbreak z_{3}$ |
Other compounds with this structure
DyCl$_{3}$, ErCl$_{3}$, HoCl$_{3}$, InCl$_{3}$, LuCl$_{3}$, $\alpha$-RuCl$_{3}$, TlCl$_{3}$, TmCl$_{3}$, YbCl3
- We originally listed this as the $D0_{15}$ structure, but this does not follow the historical record, so we have modified this page and added previous determinations of the structure as follows:
- (Laschkarew, 1930) determined that AlCl$_{3}$ was in space group $P\overline{3}m1$ #164. (Hermann, 1937) designated this as the $D0_{13}$ structure.
- (Ketelaar, 1935) determined that the structure was only pseudo-hexagonal, and place it in space group $C2$ #5. (Gottfried, 1937) designated this as the $D0_{15}$ structure. Neither of these works referenced the previous work.
- (Ketelaar, 1947) determined that the space group was actually $C2/m$ #12. Here we present this using the refinement of (Troyanov, 1992).
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \cos{\beta} \,\mathbf{\hat{x}}+c \sin{\beta} \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $- y_{1} \, \mathbf{a}_{1}+y_{1} \, \mathbf{a}_{2}$ | = | $b y_{1} \,\mathbf{\hat{y}}$ | (4g) | Al I |
| $\mathbf{B_{2}}$ | = | $y_{1} \, \mathbf{a}_{1}- y_{1} \, \mathbf{a}_{2}$ | = | $- b y_{1} \,\mathbf{\hat{y}}$ | (4g) | Al I |
| $\mathbf{B_{3}}$ | = | $x_{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $\left(a x_{2} + c z_{2} \cos{\beta}\right) \,\mathbf{\hat{x}}+c z_{2} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | Cl I |
| $\mathbf{B_{4}}$ | = | $- x_{2} \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $- \left(a x_{2} + c z_{2} \cos{\beta}\right) \,\mathbf{\hat{x}}- c z_{2} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | Cl I |
| $\mathbf{B_{5}}$ | = | $\left(x_{3} - y_{3}\right) \, \mathbf{a}_{1}+\left(x_{3} + y_{3}\right) \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\left(a x_{3} + c z_{3} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{3} \,\mathbf{\hat{y}}+c z_{3} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | Cl II |
| $\mathbf{B_{6}}$ | = | $- \left(x_{3} + y_{3}\right) \, \mathbf{a}_{1}- \left(x_{3} - y_{3}\right) \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $- \left(a x_{3} + c z_{3} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{3} \,\mathbf{\hat{y}}- c z_{3} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | Cl II |
| $\mathbf{B_{7}}$ | = | $- \left(x_{3} - y_{3}\right) \, \mathbf{a}_{1}- \left(x_{3} + y_{3}\right) \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $- \left(a x_{3} + c z_{3} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{3} \,\mathbf{\hat{y}}- c z_{3} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | Cl II |
| $\mathbf{B_{8}}$ | = | $\left(x_{3} + y_{3}\right) \, \mathbf{a}_{1}+\left(x_{3} - y_{3}\right) \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\left(a x_{3} + c z_{3} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{3} \,\mathbf{\hat{y}}+c z_{3} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | Cl II |
References
- S. I. Troyanov, The crystal structure of titanium(II) tetrachloroaluminate Ti(AlCl$_4$)$_2$ and refinement of the crystal structure of AlCl$_3$, Russ. J. Inorg. Chem. 37, 121–124 (1992). Translated from Zhurnal Neorganicheskoi Khimii.
- W. E. Laschkarew, Zur Struktur AlCl$_{3}$, Z. Anorganische und Allgemeine Chemie 193, 270–276 (1930), doi:10.1002/zaac.19301930123.
- C. Hermann, O. Lohrmann, and H. Philipp, eds., Strukturbericht Band II 1928-1932 (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.
- C. Gottfried and F. Schossberger, eds., Strukturbericht Band III 1933-1935 (Akademische Verlagsgesellschaft M. B. H., Leipzig, 1937).
- J. A. A. Ketelaar, C. H. MacGillavry, and P. A. Renes, The crystal structure of aluminium chloride, Rec. Trav. Chim. Pays-Bas 66, 501–512 (1947), doi:10.1002/recl.19470660805.
Found in
- P. Villars, AlCl$_{3}$ Crystal Structure (2016). PAULING FILE in: Inorganic Solid Phases, SpringerMaterials (online database), Springer, Heidelberg (ed.) SpringerMaterials.
Prototype Generator
aflow --proto=AB3_mC16_12_g_ij --params=$a,b/a,c/a,\beta,y_{1},x_{2},z_{2},x_{3},y_{3},z_{3}$