Zn(NH3)2Cl2 ($E1_{2}$) Structure : A2B6C2D_oI44_74_h_ij_i_e

Picture of Structure; Click for Big Picture
Prototype : Cl2H6N2Zn
AFLOW prototype label : A2B6C2D_oI44_74_h_ij_i_e
Strukturbericht designation : $E1_{2}$
Pearson symbol : oI44
Space group number : 74
Space group symbol : $Imma$
AFLOW prototype command : aflow --proto=A2B6C2D_oI44_74_h_ij_i_e
--params=
$a$,$b/a$,$c/a$,$z_{1}$,$y_{2}$,$z_{2}$,$x_{3}$,$z_{3}$,$x_{4}$,$z_{4}$,$x_{5}$,$y_{5}$,$z_{5}$


Other compounds with this structure

  • Zn(NH3)2Br2

  • The recent work of (Ivšić, 2019) studied this system at 100 K and were able to locate the hydrogen atoms. The positions of the other atoms are similar to those in earlier works such as (Yamaguchi, 1981) and the space group is unchanged, so we use this as the prototype for the $E1_{2}$ label.

Body-centered Orthorhombic primitive vectors:

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

Basis vectors:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & = & \left(\frac{1}{4} +z_{1}\right) \, \mathbf{a}_{1} + z_{1} \, \mathbf{a}_{2} + \frac{1}{4} \, \mathbf{a}_{3} & = & \frac{1}{4}b \, \mathbf{\hat{y}} + z_{1}c \, \mathbf{\hat{z}} & \left(4e\right) & \mbox{Zn} \\ \mathbf{B}_{2} & = & \left(\frac{3}{4} - z_{1}\right) \, \mathbf{a}_{1}-z_{1} \, \mathbf{a}_{2} + \frac{3}{4} \, \mathbf{a}_{3} & = & \frac{3}{4}b \, \mathbf{\hat{y}}-z_{1}c \, \mathbf{\hat{z}} & \left(4e\right) & \mbox{Zn} \\ \mathbf{B}_{3} & = & \left(y_{2}+z_{2}\right) \, \mathbf{a}_{1} + z_{2} \, \mathbf{a}_{2} + y_{2} \, \mathbf{a}_{3} & = & y_{2}b \, \mathbf{\hat{y}} + z_{2}c \, \mathbf{\hat{z}} & \left(8h\right) & \mbox{Cl} \\ \mathbf{B}_{4} & = & \left(\frac{1}{2} - y_{2} + z_{2}\right) \, \mathbf{a}_{1} + z_{2} \, \mathbf{a}_{2} + \left(\frac{1}{2} - y_{2}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2}-y_{2}\right)b \, \mathbf{\hat{y}} + z_{2}c \, \mathbf{\hat{z}} & \left(8h\right) & \mbox{Cl} \\ \mathbf{B}_{5} & = & \left(\frac{1}{2} +y_{2} - z_{2}\right) \, \mathbf{a}_{1}-z_{2} \, \mathbf{a}_{2} + \left(\frac{1}{2} +y_{2}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2} +y_{2}\right)b \, \mathbf{\hat{y}}-z_{2}c \, \mathbf{\hat{z}} & \left(8h\right) & \mbox{Cl} \\ \mathbf{B}_{6} & = & \left(-y_{2}-z_{2}\right) \, \mathbf{a}_{1}-z_{2} \, \mathbf{a}_{2}-y_{2} \, \mathbf{a}_{3} & = & -y_{2}b \, \mathbf{\hat{y}}-z_{2}c \, \mathbf{\hat{z}} & \left(8h\right) & \mbox{Cl} \\ \mathbf{B}_{7} & = & \left(\frac{1}{4} +z_{3}\right) \, \mathbf{a}_{1} + \left(x_{3}+z_{3}\right) \, \mathbf{a}_{2} + \left(\frac{1}{4} +x_{3}\right) \, \mathbf{a}_{3} & = & x_{3}a \, \mathbf{\hat{x}} + \frac{1}{4}b \, \mathbf{\hat{y}} + z_{3}c \, \mathbf{\hat{z}} & \left(8i\right) & \mbox{H I} \\ \mathbf{B}_{8} & = & \left(\frac{1}{4} +z_{3}\right) \, \mathbf{a}_{1} + \left(-x_{3}+z_{3}\right) \, \mathbf{a}_{2} + \left(\frac{1}{4} - x_{3}\right) \, \mathbf{a}_{3} & = & -x_{3}a \, \mathbf{\hat{x}} + \frac{1}{4}b \, \mathbf{\hat{y}} + z_{3}c \, \mathbf{\hat{z}} & \left(8i\right) & \mbox{H I} \\ \mathbf{B}_{9} & = & \left(\frac{3}{4} - z_{3}\right) \, \mathbf{a}_{1} + \left(-x_{3}-z_{3}\right) \, \mathbf{a}_{2} + \left(\frac{3}{4} - x_{3}\right) \, \mathbf{a}_{3} & = & -x_{3}a \, \mathbf{\hat{x}} + \frac{3}{4}b \, \mathbf{\hat{y}}-z_{3}c \, \mathbf{\hat{z}} & \left(8i\right) & \mbox{H I} \\ \mathbf{B}_{10} & = & \left(\frac{3}{4} - z_{3}\right) \, \mathbf{a}_{1} + \left(x_{3}-z_{3}\right) \, \mathbf{a}_{2} + \left(\frac{3}{4} +x_{3}\right) \, \mathbf{a}_{3} & = & x_{3}a \, \mathbf{\hat{x}} + \frac{3}{4}b \, \mathbf{\hat{y}}-z_{3}c \, \mathbf{\hat{z}} & \left(8i\right) & \mbox{H I} \\ \mathbf{B}_{11} & = & \left(\frac{1}{4} +z_{4}\right) \, \mathbf{a}_{1} + \left(x_{4}+z_{4}\right) \, \mathbf{a}_{2} + \left(\frac{1}{4} +x_{4}\right) \, \mathbf{a}_{3} & = & x_{4}a \, \mathbf{\hat{x}} + \frac{1}{4}b \, \mathbf{\hat{y}} + z_{4}c \, \mathbf{\hat{z}} & \left(8i\right) & \mbox{N} \\ \mathbf{B}_{12} & = & \left(\frac{1}{4} +z_{4}\right) \, \mathbf{a}_{1} + \left(-x_{4}+z_{4}\right) \, \mathbf{a}_{2} + \left(\frac{1}{4} - x_{4}\right) \, \mathbf{a}_{3} & = & -x_{4}a \, \mathbf{\hat{x}} + \frac{1}{4}b \, \mathbf{\hat{y}} + z_{4}c \, \mathbf{\hat{z}} & \left(8i\right) & \mbox{N} \\ \mathbf{B}_{13} & = & \left(\frac{3}{4} - z_{4}\right) \, \mathbf{a}_{1} + \left(-x_{4}-z_{4}\right) \, \mathbf{a}_{2} + \left(\frac{3}{4} - x_{4}\right) \, \mathbf{a}_{3} & = & -x_{4}a \, \mathbf{\hat{x}} + \frac{3}{4}b \, \mathbf{\hat{y}}-z_{4}c \, \mathbf{\hat{z}} & \left(8i\right) & \mbox{N} \\ \mathbf{B}_{14} & = & \left(\frac{3}{4} - z_{4}\right) \, \mathbf{a}_{1} + \left(x_{4}-z_{4}\right) \, \mathbf{a}_{2} + \left(\frac{3}{4} +x_{4}\right) \, \mathbf{a}_{3} & = & x_{4}a \, \mathbf{\hat{x}} + \frac{3}{4}b \, \mathbf{\hat{y}}-z_{4}c \, \mathbf{\hat{z}} & \left(8i\right) & \mbox{N} \\ \mathbf{B}_{15} & = & \left(y_{5}+z_{5}\right) \, \mathbf{a}_{1} + \left(x_{5}+z_{5}\right) \, \mathbf{a}_{2} + \left(x_{5}+y_{5}\right) \, \mathbf{a}_{3} & = & x_{5}a \, \mathbf{\hat{x}} + y_{5}b \, \mathbf{\hat{y}} + z_{5}c \, \mathbf{\hat{z}} & \left(16j\right) & \mbox{H II} \\ \mathbf{B}_{16} & = & \left(\frac{1}{2} - y_{5} + z_{5}\right) \, \mathbf{a}_{1} + \left(-x_{5}+z_{5}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} - x_{5} - y_{5}\right) \, \mathbf{a}_{3} & = & -x_{5}a \, \mathbf{\hat{x}} + \left(\frac{1}{2}-y_{5}\right)b \, \mathbf{\hat{y}} + z_{5}c \, \mathbf{\hat{z}} & \left(16j\right) & \mbox{H II} \\ \mathbf{B}_{17} & = & \left(\frac{1}{2} +y_{5} - z_{5}\right) \, \mathbf{a}_{1} + \left(-x_{5}-z_{5}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} - x_{5} + y_{5}\right) \, \mathbf{a}_{3} & = & -x_{5}a \, \mathbf{\hat{x}} + \left(\frac{1}{2} +y_{5}\right)b \, \mathbf{\hat{y}}-z_{5}c \, \mathbf{\hat{z}} & \left(16j\right) & \mbox{H II} \\ \mathbf{B}_{18} & = & \left(-y_{5}-z_{5}\right) \, \mathbf{a}_{1} + \left(x_{5}-z_{5}\right) \, \mathbf{a}_{2} + \left(x_{5}-y_{5}\right) \, \mathbf{a}_{3} & = & x_{5}a \, \mathbf{\hat{x}}-y_{5}b \, \mathbf{\hat{y}}-z_{5}c \, \mathbf{\hat{z}} & \left(16j\right) & \mbox{H II} \\ \mathbf{B}_{19} & = & \left(-y_{5}-z_{5}\right) \, \mathbf{a}_{1} + \left(-x_{5}-z_{5}\right) \, \mathbf{a}_{2} + \left(-x_{5}-y_{5}\right) \, \mathbf{a}_{3} & = & -x_{5}a \, \mathbf{\hat{x}}-y_{5}b \, \mathbf{\hat{y}}-z_{5}c \, \mathbf{\hat{z}} & \left(16j\right) & \mbox{H II} \\ \mathbf{B}_{20} & = & \left(\frac{1}{2} +y_{5} - z_{5}\right) \, \mathbf{a}_{1} + \left(x_{5}-z_{5}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} +x_{5} + y_{5}\right) \, \mathbf{a}_{3} & = & x_{5}a \, \mathbf{\hat{x}} + \left(\frac{1}{2} +y_{5}\right)b \, \mathbf{\hat{y}}-z_{5}c \, \mathbf{\hat{z}} & \left(16j\right) & \mbox{H II} \\ \mathbf{B}_{21} & = & \left(\frac{1}{2} - y_{5} + z_{5}\right) \, \mathbf{a}_{1} + \left(x_{5}+z_{5}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} +x_{5} - y_{5}\right) \, \mathbf{a}_{3} & = & x_{5}a \, \mathbf{\hat{x}} + \left(\frac{1}{2}-y_{5}\right)b \, \mathbf{\hat{y}} + z_{5}c \, \mathbf{\hat{z}} & \left(16j\right) & \mbox{H II} \\ \mathbf{B}_{22} & = & \left(y_{5}+z_{5}\right) \, \mathbf{a}_{1} + \left(-x_{5}+z_{5}\right) \, \mathbf{a}_{2} + \left(-x_{5}+y_{5}\right) \, \mathbf{a}_{3} & = & -x_{5}a \, \mathbf{\hat{x}} + y_{5}b \, \mathbf{\hat{y}} + z_{5}c \, \mathbf{\hat{z}} & \left(16j\right) & \mbox{H II} \\ \end{array} \]

References

  • T. Ivšić, D. W. Bi, and A. Magrez, New refinement of the crystal structure of Zn(NH3)2Cl2 at 100K, Acta Crystallogr. E 75, 1386–1388 (2019), doi:10.1107/S2056989019011757.
  • T. Yamaguchi and O. Lindqvist, The Crystal Structure of Diamminedichlorozinc(II), ZnCl2(NH3)2. A New Refinement., Acta Chem. Scand. 35a, 727–728 (1981), doi:10.3891/acta.chem.scand.35a-0727.

Geometry files


Prototype Generator

aflow --proto=A2B6C2D_oI44_74_h_ij_i_e --params=

Species:

Running:

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