Hydrophilite (CaCl2, $C35$) Structure: AB2_oP6_58_a_g

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Prototype : CaCl2
AFLOW prototype label : AB2_oP6_58_a_g
Strukturbericht designation : $C35$
Pearson symbol : oP6
Space group number : 58
Space group symbol : $\mbox{Pnnm}$
AFLOW prototype command : aflow --proto=AB2_oP6_58_a_g
--params=
$a$,$b/a$,$c/a$,$x_{2}$,$y_{2}$



Simple Orthorhombic primitive vectors:

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

Basis vectors:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & =&0 \, \mathbf{a}_{1} + 0 \, \mathbf{a}_{2} + 0 \, \mathbf{a}_{3} & =&0 \mathbf{\hat{x}} + 0 \mathbf{\hat{y}} + 0 \mathbf{\hat{z}} & \left(2a\right) & \mbox{Ca} \\ \mathbf{B}_{2} & =&\frac12 \, \mathbf{a}_{1}+ \frac12 \, \mathbf{a}_{2}+ \frac12 \, \mathbf{a}_{3}& =&\frac12 \, a \, \mathbf{\hat{x}}+ \frac12 \, b \, \mathbf{\hat{y}}+ \frac12 \, c \, \mathbf{\hat{z}}& \left(2a\right) & \mbox{Ca} \\ \mathbf{B}_{3} & =&x_{2} \, \mathbf{a}_{1}+ y_{2} \, \mathbf{a}_{2}& =&x_{2} \, a \, \mathbf{\hat{x}}+ y_{2} \, b \, \mathbf{\hat{y}}& \left(4g\right) & \mbox{Cl} \\ \mathbf{B}_{4} & =&- x_{2} \, \mathbf{a}_{1}- y_{2} \, \mathbf{a}_{2}& =&- x_{2} \, a \, \mathbf{\hat{x}}- y_{2} \, b \, \mathbf{\hat{y}}& \left(4g\right) & \mbox{Cl} \\ \mathbf{B}_{5} & =&\left(\frac12 - x_{2}\right) \, \mathbf{a}_{1}+ \left(\frac12 + y_{2}\right) \, \mathbf{a}_{2}+ \frac12 \, \mathbf{a}_{3}& =&\left(\frac12 - x_{2}\right) \, a \, \mathbf{\hat{x}}+ \left(\frac12 + y_{2}\right) \, b \, \mathbf{\hat{y}}+ \frac12 \, c \, \mathbf{\hat{z}}& \left(4g\right) & \mbox{Cl} \\ \mathbf{B}_{6} & =&\left(\frac12 + x_{2}\right) \, \mathbf{a}_{1}+ \left(\frac12 - y_{2}\right) \, \mathbf{a}_{2}+ \frac12 \, \mathbf{a}_{3}& =&\left(\frac12 + x_{2}\right) \, a \, \mathbf{\hat{x}}+ \left(\frac12 - y_{2}\right) \, b \, \mathbf{\hat{y}}+ \frac12 \, c \, \mathbf{\hat{z}}& \left(4g\right) & \mbox{Cl} \\ \end{array} \]

References

  • A. K. van Bever and W. Nieuwenkamp, Die Kristallstruktur von Calciumchlorid, CaCl2, Zeitschrift für Kristallographie – Crystalline Materials 90, 374–376 (1935), doi:10.1524/zkri.1935.90.1.374.

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=AB2_oP6_58_a_g --params=

Species:

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Output: