AlCl3 Structure: AB3_mC16_12_g_ij

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Prototype : AlCl3
AFLOW prototype label : AB3_mC16_12_g_ij
Strukturbericht designation : None
Pearson symbol : mC16
Space group number : 12
Space group symbol : $\mbox{C2/m}$
AFLOW prototype command : aflow --proto=AB3_mC16_12_g_ij
--params=
$a$,$b/a$,$c/a$,$\beta$,$y_{1}$,$x_{2}$,$z_{2}$,$x_{3}$,$y_{3}$,$z_{3}$


Other compounds with this structure

  • DyCl3, ErCl3, HoCl3, InCl3, LuCl3, $\alpha$–RuCl3, TlCl3, TmCl3, and YbCl3


Base-centered Monoclinic primitive vectors:

\[ \begin{array}{ccc} \mathbf{a}_1 & = & \frac12 \, a \, \mathbf{\hat{x}} - \frac12 \, b \, \mathbf{\hat{y}} \\ \mathbf{a}_2 & = & \frac12 \, a \, \mathbf{\hat{x}} + \frac12 \, b \, \mathbf{\hat{y}} \\ \mathbf{a}_3 & = & c \cos\beta \, \mathbf{\hat{x}} + c \sin\beta \, \mathbf{\hat{z}} \end{array} \]

Basis vectors:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & =& - y_{1} \, \mathbf{a}_{1} + y_{1} \, \mathbf{a}_{2}& =& y_{1} \, b \, \mathbf{\hat{y}}& \left(4g\right) & \mbox{Al} \\ \mathbf{B}_{2} & =& y_{1} \, \mathbf{a}_{1} - y_{1} \, \mathbf{a}_{2}& =& - y_{1} \, b \, \mathbf{\hat{y}}& \left(4g\right) & \mbox{Al} \\ \mathbf{B}_{3} & =& x_{2} \, \mathbf{a}_{1} + x_{2} \, \mathbf{a}_{2} + z_{2} \, \mathbf{a}_{3}& =& \left(x_{2} \, a + z_{2} \, c \, \cos\beta\right) \, \mathbf{\hat{x}}+ z_{2} \, c \, \sin\beta \, \mathbf{\hat{z}}& \left(4i\right) & \mbox{Cl I} \\ \mathbf{B}_{4} & =& - x_{2} \, \mathbf{a}_{1} - x_{2} \, \mathbf{a}_{2} - z_{2} \, \mathbf{a}_{3}& =& - \left(x_{2} \, a + z_2 \, c \, \cos\beta\right) \, \mathbf{\hat{x}}- z_2 \, c \, \sin\beta \, \mathbf{\hat{z}}& \left(4i\right) & \mbox{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(x_{3} \, a + z_{3} \, c \, \cos\beta\right) \, \mathbf{\hat{x}}+ y_{3} \, b \, \mathbf{\hat{y}}+ z_{3} \, c \, \sin\beta \, \mathbf{\hat{z}}& \left(8j\right) & \mbox{Cl II} \\ \mathbf{B}_{6} & =& -\left(x_{3} + y_{3}\right) \, \mathbf{a}_{1} + \left(y_{3} - x_{3}\right) \, \mathbf{a}_{2} - z_{3} \, \mathbf{a}_{3}& =& - \left(x_{3} \, a + z_{3} \, c \, \cos\beta\right) \, \mathbf{\hat{x}}+ y_{3} \, b \, \mathbf{\hat{y}}- z_{3} \, c \, \sin\beta \, \mathbf{\hat{z}}& \left(8j\right) & \mbox{Cl II} \\ \mathbf{B}_{7} & =& \left(y_{3} - x_{3}\right) \, \mathbf{a}_{1} - \left(x_{3} + y_{3}\right) \, \mathbf{a}_{2} - z_{3} \, \mathbf{a}_{3}& =& - \left(x_{3} \, a + z_{3} \, c \, \cos\beta\right) \, \mathbf{\hat{x}}- y_{3} \, b \, \mathbf{\hat{y}}- z_{3} \, c \, \sin\beta \, \mathbf{\hat{z}}& \left(8j\right) & \mbox{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(x_{3} \, a + z_{3} \, c \, \cos\beta\right) \, \mathbf{\hat{x}}- y_{3} \, b \, \mathbf{\hat{y}}+ z_{3} \, c \, \sin\beta \, \mathbf{\hat{z}}& \left(8j\right) & \mbox{Cl II} \\ \end{array} \]

References

  • S. I. Troyanov, The crystal structure of titanium(II) tetrachloroaluminate Ti(AlCl4)2 and refinement of the crystal structure of AlCl3, Russ. J. Inorg. Chem. 37, 121–124 (1992). Translated from Zhurnal Neorganicheskoi Khimii.
  • 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, Zeitschrift für Kristallographie – Crystalline Materials 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.
  • P. Villars, K. Cenzual, J. Daams, R. Gladyshevskii, O. Shcherban, V. Dubenskyy, N. Melnichenko–Koblyuk, O. Pavlyuk, I. Savesyuk, S. Stoiko, and L. Sysa, Landolt–Börnstein – Group III Condensed Matter (Springer–Verlag GmbH, Heidelberg, 2008). Accessed through the Springer Materials site.

Found in

  • P. Villars, Material Phases Data System ((MPDS), CH–6354 Vitznau, Switzerland, 2014). Accessed through the Springer Materials site.

Geometry files


Prototype Generator

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