Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: AB3_mC16_12_g_ij-001

This structure originally had the label AB3_mC16_12_g_ij. Calls to that address will be redirected here.

If you are using this page, please cite:
M. J. Mehl, D. Hicks, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 1, Comp. Mat. Sci. 136, S1-S828 (2017). (doi=10.1016/j.commatsci.2017.01.017)

Links to this page

https://aflow.org/p/2SQ0
or https://aflow.org/p/AB3_mC16_12_g_ij-001
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AlCl$_{3}$ Structure: AB3_mC16_12_g_ij-001

Picture of Structure; Click for Big Picture
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=$a,b/a,c/a,\beta,y_{1},x_{2},z_{2},x_{3},y_{3},z_{3}$

Species:

Running:

Output: