K2HgCl4·H2O ($E3_{4}$) Structure : A4BCD2_oP32_55_ghi_f_e_gh
| Prototype | : | Cl4(H2O)HgK2 |
| AFLOW prototype label | : | A4BCD2_oP32_55_ghi_f_e_gh |
| Strukturbericht designation | : | $E3_{4}$ |
| Pearson symbol | : | oP32 |
| Space group number | : | 55 |
| Space group symbol | : | $Pbam$ |
| AFLOW prototype command | : | aflow --proto=A4BCD2_oP32_55_ghi_f_e_gh --params=$a$,$b/a$,$c/a$,$z_{1}$,$z_{2}$,$x_{3}$,$y_{3}$,$x_{4}$,$y_{4}$,$x_{5}$,$y_{5}$,$x_{6}$,$y_{6}$,$x_{7}$,$y_{7}$,$z_{7}$ |
- The positions of the hydrogen atoms in the water molecules have not been determined.
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} & & \text{Lattice Coordinates} & & \text{Cartesian Coordinates} &\text{Wyckoff Position} & \text{Atom Type} \\ \mathbf{B}_{1} & = & z_{1} \, \mathbf{a}_{3} & = & z_{1}c \, \mathbf{\hat{z}} & \left(4e\right) & \text{Hg} \\ \mathbf{B}_{2} & = & \frac{1}{2} \, \mathbf{a}_{1} + \frac{1}{2} \, \mathbf{a}_{2}-z_{1} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}} + \frac{1}{2}b \, \mathbf{\hat{y}}-z_{1}c \, \mathbf{\hat{z}} & \left(4e\right) & \text{Hg} \\ \mathbf{B}_{3} & = & -z_{1} \, \mathbf{a}_{3} & = & -z_{1}c \, \mathbf{\hat{z}} & \left(4e\right) & \text{Hg} \\ \mathbf{B}_{4} & = & \frac{1}{2} \, \mathbf{a}_{1} + \frac{1}{2} \, \mathbf{a}_{2} + z_{1} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}} + \frac{1}{2}b \, \mathbf{\hat{y}} + z_{1}c \, \mathbf{\hat{z}} & \left(4e\right) & \text{Hg} \\ \mathbf{B}_{5} & = & \frac{1}{2} \, \mathbf{a}_{2} + z_{2} \, \mathbf{a}_{3} & = & \frac{1}{2}b \, \mathbf{\hat{y}} + z_{2}c \, \mathbf{\hat{z}} & \left(4f\right) & \text{H$_{2}$O} \\ \mathbf{B}_{6} & = & \frac{1}{2} \, \mathbf{a}_{1}-z_{2} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}}-z_{2}c \, \mathbf{\hat{z}} & \left(4f\right) & \text{H$_{2}$O} \\ \mathbf{B}_{7} & = & \frac{1}{2} \, \mathbf{a}_{2}-z_{2} \, \mathbf{a}_{3} & = & \frac{1}{2}b \, \mathbf{\hat{y}}-z_{2}c \, \mathbf{\hat{z}} & \left(4f\right) & \text{H$_{2}$O} \\ \mathbf{B}_{8} & = & \frac{1}{2} \, \mathbf{a}_{1} + z_{2} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}} + z_{2}c \, \mathbf{\hat{z}} & \left(4f\right) & \text{H$_{2}$O} \\ \mathbf{B}_{9} & = & x_{3} \, \mathbf{a}_{1} + y_{3} \, \mathbf{a}_{2} & = & x_{3}a \, \mathbf{\hat{x}} + y_{3}b \, \mathbf{\hat{y}} & \left(4g\right) & \text{Cl I} \\ \mathbf{B}_{10} & = & -x_{3} \, \mathbf{a}_{1}-y_{3} \, \mathbf{a}_{2} & = & -x_{3}a \, \mathbf{\hat{x}}-y_{3}b \, \mathbf{\hat{y}} & \left(4g\right) & \text{Cl I} \\ \mathbf{B}_{11} & = & \left(\frac{1}{2} - x_{3}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} +y_{3}\right) \, \mathbf{a}_{2} & = & \left(\frac{1}{2}-x_{3}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2} +y_{3}\right)b \, \mathbf{\hat{y}} & \left(4g\right) & \text{Cl I} \\ \mathbf{B}_{12} & = & \left(\frac{1}{2} +x_{3}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} - y_{3}\right) \, \mathbf{a}_{2} & = & \left(\frac{1}{2} +x_{3}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2}-y_{3}\right)b \, \mathbf{\hat{y}} & \left(4g\right) & \text{Cl I} \\ \mathbf{B}_{13} & = & x_{4} \, \mathbf{a}_{1} + y_{4} \, \mathbf{a}_{2} & = & x_{4}a \, \mathbf{\hat{x}} + y_{4}b \, \mathbf{\hat{y}} & \left(4g\right) & \text{K I} \\ \mathbf{B}_{14} & = & -x_{4} \, \mathbf{a}_{1}-y_{4} \, \mathbf{a}_{2} & = & -x_{4}a \, \mathbf{\hat{x}}-y_{4}b \, \mathbf{\hat{y}} & \left(4g\right) & \text{K I} \\ \mathbf{B}_{15} & = & \left(\frac{1}{2} - x_{4}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} +y_{4}\right) \, \mathbf{a}_{2} & = & \left(\frac{1}{2}-x_{4}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2} +y_{4}\right)b \, \mathbf{\hat{y}} & \left(4g\right) & \text{K I} \\ \mathbf{B}_{16} & = & \left(\frac{1}{2} +x_{4}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} - y_{4}\right) \, \mathbf{a}_{2} & = & \left(\frac{1}{2} +x_{4}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2}-y_{4}\right)b \, \mathbf{\hat{y}} & \left(4g\right) & \text{K I} \\ \mathbf{B}_{17} & = & x_{5} \, \mathbf{a}_{1} + y_{5} \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & x_{5}a \, \mathbf{\hat{x}} + y_{5}b \, \mathbf{\hat{y}} + \frac{1}{2}c \, \mathbf{\hat{z}} & \left(4h\right) & \text{Cl II} \\ \mathbf{B}_{18} & = & -x_{5} \, \mathbf{a}_{1}-y_{5} \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & -x_{5}a \, \mathbf{\hat{x}}-y_{5}b \, \mathbf{\hat{y}} + \frac{1}{2}c \, \mathbf{\hat{z}} & \left(4h\right) & \text{Cl II} \\ \mathbf{B}_{19} & = & \left(\frac{1}{2} - x_{5}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} +y_{5}\right) \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \left(\frac{1}{2}-x_{5}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2} +y_{5}\right)b \, \mathbf{\hat{y}} + \frac{1}{2}c \, \mathbf{\hat{z}} & \left(4h\right) & \text{Cl II} \\ \mathbf{B}_{20} & = & \left(\frac{1}{2} +x_{5}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} - y_{5}\right) \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \left(\frac{1}{2} +x_{5}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2}-y_{5}\right)b \, \mathbf{\hat{y}} + \frac{1}{2}c \, \mathbf{\hat{z}} & \left(4h\right) & \text{Cl II} \\ \mathbf{B}_{21} & = & x_{6} \, \mathbf{a}_{1} + y_{6} \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & x_{6}a \, \mathbf{\hat{x}} + y_{6}b \, \mathbf{\hat{y}} + \frac{1}{2}c \, \mathbf{\hat{z}} & \left(4h\right) & \text{K II} \\ \mathbf{B}_{22} & = & -x_{6} \, \mathbf{a}_{1}-y_{6} \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & -x_{6}a \, \mathbf{\hat{x}}-y_{6}b \, \mathbf{\hat{y}} + \frac{1}{2}c \, \mathbf{\hat{z}} & \left(4h\right) & \text{K II} \\ \mathbf{B}_{23} & = & \left(\frac{1}{2} - x_{6}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} +y_{6}\right) \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \left(\frac{1}{2}-x_{6}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2} +y_{6}\right)b \, \mathbf{\hat{y}} + \frac{1}{2}c \, \mathbf{\hat{z}} & \left(4h\right) & \text{K II} \\ \mathbf{B}_{24} & = & \left(\frac{1}{2} +x_{6}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} - y_{6}\right) \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \left(\frac{1}{2} +x_{6}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2}-y_{6}\right)b \, \mathbf{\hat{y}} + \frac{1}{2}c \, \mathbf{\hat{z}} & \left(4h\right) & \text{K II} \\ \mathbf{B}_{25} & = & x_{7} \, \mathbf{a}_{1} + y_{7} \, \mathbf{a}_{2} + z_{7} \, \mathbf{a}_{3} & = & x_{7}a \, \mathbf{\hat{x}} + y_{7}b \, \mathbf{\hat{y}} + z_{7}c \, \mathbf{\hat{z}} & \left(8i\right) & \text{Cl III} \\ \mathbf{B}_{26} & = & -x_{7} \, \mathbf{a}_{1}-y_{7} \, \mathbf{a}_{2} + z_{7} \, \mathbf{a}_{3} & = & -x_{7}a \, \mathbf{\hat{x}}-y_{7}b \, \mathbf{\hat{y}} + z_{7}c \, \mathbf{\hat{z}} & \left(8i\right) & \text{Cl III} \\ \mathbf{B}_{27} & = & \left(\frac{1}{2} - x_{7}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} +y_{7}\right) \, \mathbf{a}_{2}-z_{7} \, \mathbf{a}_{3} & = & \left(\frac{1}{2}-x_{7}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2} +y_{7}\right)b \, \mathbf{\hat{y}}-z_{7}c \, \mathbf{\hat{z}} & \left(8i\right) & \text{Cl III} \\ \mathbf{B}_{28} & = & \left(\frac{1}{2} +x_{7}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} - y_{7}\right) \, \mathbf{a}_{2}-z_{7} \, \mathbf{a}_{3} & = & \left(\frac{1}{2} +x_{7}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2}-y_{7}\right)b \, \mathbf{\hat{y}}-z_{7}c \, \mathbf{\hat{z}} & \left(8i\right) & \text{Cl III} \\ \mathbf{B}_{29} & = & -x_{7} \, \mathbf{a}_{1}-y_{7} \, \mathbf{a}_{2}-z_{7} \, \mathbf{a}_{3} & = & -x_{7}a \, \mathbf{\hat{x}}-y_{7}b \, \mathbf{\hat{y}}-z_{7}c \, \mathbf{\hat{z}} & \left(8i\right) & \text{Cl III} \\ \mathbf{B}_{30} & = & x_{7} \, \mathbf{a}_{1} + y_{7} \, \mathbf{a}_{2}-z_{7} \, \mathbf{a}_{3} & = & x_{7}a \, \mathbf{\hat{x}} + y_{7}b \, \mathbf{\hat{y}}-z_{7}c \, \mathbf{\hat{z}} & \left(8i\right) & \text{Cl III} \\ \mathbf{B}_{31} & = & \left(\frac{1}{2} +x_{7}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} - y_{7}\right) \, \mathbf{a}_{2} + z_{7} \, \mathbf{a}_{3} & = & \left(\frac{1}{2} +x_{7}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2}-y_{7}\right)b \, \mathbf{\hat{y}} + z_{7}c \, \mathbf{\hat{z}} & \left(8i\right) & \text{Cl III} \\ \mathbf{B}_{32} & = & \left(\frac{1}{2} - x_{7}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} +y_{7}\right) \, \mathbf{a}_{2} + z_{7} \, \mathbf{a}_{3} & = & \left(\frac{1}{2}-x_{7}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2} +y_{7}\right)b \, \mathbf{\hat{y}} + z_{7}c \, \mathbf{\hat{z}} & \left(8i\right) & \text{Cl III} \\ \end{array} \]References
- K. Aurivillius and C. Stålhandske, An X–Ray Single Crystal Study of K2HgCl4·H2O, Acta Chem. Scand. 27, 1086–1088 (1973), doi:10.3891/acta.chem.scand.27-1086.