Calomel (Hg2Cl2, $D3_{1}$) Structure: AB_tI8_139_e_e

Picture of Structure; Click for Big Picture
Prototype : Hg2Cl2
AFLOW prototype label : AB_tI8_139_e_e
Strukturbericht designation : $D3_{1}$
Pearson symbol : tI8
Space group number : 139
Space group symbol : $I4/mmm$
AFLOW prototype command : aflow --proto=AB_tI8_139_e_e
--params=
$a$,$c/a$,$z_{1}$,$z_{2}$


Body-centered Tetragonal primitive vectors:

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

Basis vectors:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & = & z_{1} \, \mathbf{a}_{1} + z_{1} \, \mathbf{a}_{2} & = & z_{1}c \, \mathbf{\hat{z}} & \left(4e\right) & \mbox{Cl} \\ \mathbf{B}_{2} & = & -z_{1} \, \mathbf{a}_{1}-z_{1} \, \mathbf{a}_{2} & = & -z_{1}c \, \mathbf{\hat{z}} & \left(4e\right) & \mbox{Cl} \\ \mathbf{B}_{3} & = & z_{2} \, \mathbf{a}_{1} + z_{2} \, \mathbf{a}_{2} & = & z_{2}c \, \mathbf{\hat{z}} & \left(4e\right) & \mbox{Hg} \\ \mathbf{B}_{4} & = & -z_{2} \, \mathbf{a}_{1}-z_{2} \, \mathbf{a}_{2} & = & -z_{2}c \, \mathbf{\hat{z}} & \left(4e\right) & \mbox{Hg} \\ \end{array} \]

References

  • N. J. Calos, C. H. L. Kennard, and R. L. Davis, The structure of calomel, Hg2Cl2, derived from neutron powder data, Zeitschrift für Kristallographie – Crystalline Materials 187, 305–307 (1989), doi:10.1524/zkri.1989.187.14.305.

Found in

  • R. T. Downs and M. Hall–Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250 (2003).

Geometry files


Prototype Generator

aflow --proto=AB_tI8_139_e_e --params=

Species:

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Output: