# Encyclopedia of Crystallographic Prototypes

M. J. Mehl, D. Hicks, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 1, Comp. Mat. Sci. 136, S1-S828 (2017). (doi=10.1016/j.commatsci.2017.01.017)
D. Hicks, M. J. Mehl, E. Gossett, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 2, Comp. Mat. Sci. 161, S1-S1011 (2019). (doi=10.1016/j.commatsci.2018.10.043)

## $H6_{4}$ [Ni(NO3)2(NH3)6] (obsolete) Structure : A2B6CD6_cP60_205_c_d_a_d

 Prototype : N2(NH3)6NiO6 AFLOW prototype label : A2B6CD6_cP60_205_c_d_a_d Strukturbericht designation : None Pearson symbol : cP60 Space group number : 205 Space group symbol : $Pa\bar{3}$ AFLOW prototype command : aflow --proto=A2B6CD6_cP60_205_c_d_a_d --params=$a$,$x_{2}$,$x_{3}$,$y_{3}$,$z_{3}$,$x_{4}$,$y_{4}$,$z_{4}$

• (Wyckoff, 1922) determined this approximate structure. In his paper, non–zero coordinates were $x_{2}=1/4$ for the nitrogen ($8c$) atoms, $x_{3}=v$, where $v$ is somewhat less than 0.25, for the NH3 ($24d$) molecules, and $x_{4}=y_{4}=1/4$, $z_{4}=v'$, where v' should not deviate far from 0. If we take these coordinates as written the space group becomes $Fm\overline{3}m$ #225 rather than Wyckoff's $Pa\overline{3}$ #205, so we adjusted $v$ and $v'$ slightly to put the system in his space group.
• (Ewald, 1931) gave this the Strukturbericht designation $H61$, or $H6_{1}$ in later notation. (Hermann, 1937) moved it to $I1_{4}$ in their list of type descriptions, but no other volume of Strukturbericht refers to it at all. Accordingly, we will designate this structure by its original label.
• This structure is an idealized appoximation to the true structure of Ni(NO3)2(NH3)6. (Bigoli, 1971) showed that the correct structure is triclinic, with space group $P\overline{1}$.
• The positions of the hydrogen atoms in the ammonia molecules were not determined, so we only provide the positions of the nitrogen atoms (labeled as NH3).

### Simple Cubic primitive vectors:

$\begin{array}{ccc} \mathbf{a}_1 & = & a \, \mathbf{\hat{x}} \\ \mathbf{a}_2 & = & a \, \mathbf{\hat{y}} \\ \mathbf{a}_3 & = & a \, \mathbf{\hat{z}} \\ \end{array}$

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(4a\right) & \mbox{Ni} \\ \mathbf{B}_{2} & = & \frac{1}{2} \, \mathbf{a}_{1} + \frac{1}{2} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}} + \frac{1}{2}a \, \mathbf{\hat{z}} & \left(4a\right) & \mbox{Ni} \\ \mathbf{B}_{3} & = & \frac{1}{2} \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{y}} + \frac{1}{2}a \, \mathbf{\hat{z}} & \left(4a\right) & \mbox{Ni} \\ \mathbf{B}_{4} & = & \frac{1}{2} \, \mathbf{a}_{1} + \frac{1}{2} \, \mathbf{a}_{2} & = & \frac{1}{2}a \, \mathbf{\hat{x}} + \frac{1}{2}a \, \mathbf{\hat{y}} & \left(4a\right) & \mbox{Ni} \\ \mathbf{B}_{5} & = & x_{2} \, \mathbf{a}_{1} + x_{2} \, \mathbf{a}_{2} + x_{2} \, \mathbf{a}_{3} & = & x_{2}a \, \mathbf{\hat{x}} + x_{2}a \, \mathbf{\hat{y}} + x_{2}a \, \mathbf{\hat{z}} & \left(8c\right) & \mbox{N} \\ \mathbf{B}_{6} & = & \left(\frac{1}{2} - x_{2}\right) \, \mathbf{a}_{1}-x_{2} \, \mathbf{a}_{2} + \left(\frac{1}{2} +x_{2}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2}-x_{2}\right)a \, \mathbf{\hat{x}}-x_{2}a \, \mathbf{\hat{y}} + \left(\frac{1}{2} +x_{2}\right)a \, \mathbf{\hat{z}} & \left(8c\right) & \mbox{N} \\ \mathbf{B}_{7} & = & -x_{2} \, \mathbf{a}_{1} + \left(\frac{1}{2} +x_{2}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} - x_{2}\right) \, \mathbf{a}_{3} & = & -x_{2}a \, \mathbf{\hat{x}} + \left(\frac{1}{2} +x_{2}\right)a \, \mathbf{\hat{y}} + \left(\frac{1}{2}-x_{2}\right)a \, \mathbf{\hat{z}} & \left(8c\right) & \mbox{N} \\ \mathbf{B}_{8} & = & \left(\frac{1}{2} +x_{2}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} - x_{2}\right) \, \mathbf{a}_{2}-x_{2} \, \mathbf{a}_{3} & = & \left(\frac{1}{2} +x_{2}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2}-x_{2}\right)a \, \mathbf{\hat{y}}-x_{2}a \, \mathbf{\hat{z}} & \left(8c\right) & \mbox{N} \\ \mathbf{B}_{9} & = & -x_{2} \, \mathbf{a}_{1}-x_{2} \, \mathbf{a}_{2}-x_{2} \, \mathbf{a}_{3} & = & -x_{2}a \, \mathbf{\hat{x}}-x_{2}a \, \mathbf{\hat{y}}-x_{2}a \, \mathbf{\hat{z}} & \left(8c\right) & \mbox{N} \\ \mathbf{B}_{10} & = & \left(\frac{1}{2} +x_{2}\right) \, \mathbf{a}_{1} + x_{2} \, \mathbf{a}_{2} + \left(\frac{1}{2} - x_{2}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2} +x_{2}\right)a \, \mathbf{\hat{x}} + x_{2}a \, \mathbf{\hat{y}} + \left(\frac{1}{2}-x_{2}\right)a \, \mathbf{\hat{z}} & \left(8c\right) & \mbox{N} \\ \mathbf{B}_{11} & = & x_{2} \, \mathbf{a}_{1} + \left(\frac{1}{2} - x_{2}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} +x_{2}\right) \, \mathbf{a}_{3} & = & x_{2}a \, \mathbf{\hat{x}} + \left(\frac{1}{2}-x_{2}\right)a \, \mathbf{\hat{y}} + \left(\frac{1}{2} +x_{2}\right)a \, \mathbf{\hat{z}} & \left(8c\right) & \mbox{N} \\ \mathbf{B}_{12} & = & \left(\frac{1}{2} - x_{2}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} +x_{2}\right) \, \mathbf{a}_{2} + x_{2} \, \mathbf{a}_{3} & = & \left(\frac{1}{2}-x_{2}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2} +x_{2}\right)a \, \mathbf{\hat{y}} + x_{2}a \, \mathbf{\hat{z}} & \left(8c\right) & \mbox{N} \\ \mathbf{B}_{13} & = & x_{3} \, \mathbf{a}_{1} + y_{3} \, \mathbf{a}_{2} + z_{3} \, \mathbf{a}_{3} & = & x_{3}a \, \mathbf{\hat{x}} + y_{3}a \, \mathbf{\hat{y}} + z_{3}a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{NH_{3}} \\ \mathbf{B}_{14} & = & \left(\frac{1}{2} - x_{3}\right) \, \mathbf{a}_{1}-y_{3} \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{3}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2}-x_{3}\right)a \, \mathbf{\hat{x}}-y_{3}a \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{3}\right)a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{NH_{3}} \\ \mathbf{B}_{15} & = & -x_{3} \, \mathbf{a}_{1} + \left(\frac{1}{2} +y_{3}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} - z_{3}\right) \, \mathbf{a}_{3} & = & -x_{3}a \, \mathbf{\hat{x}} + \left(\frac{1}{2} +y_{3}\right)a \, \mathbf{\hat{y}} + \left(\frac{1}{2}-z_{3}\right)a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{NH_{3}} \\ \mathbf{B}_{16} & = & \left(\frac{1}{2} +x_{3}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} - y_{3}\right) \, \mathbf{a}_{2}-z_{3} \, \mathbf{a}_{3} & = & \left(\frac{1}{2} +x_{3}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2}-y_{3}\right)a \, \mathbf{\hat{y}}-z_{3}a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{NH_{3}} \\ \mathbf{B}_{17} & = & z_{3} \, \mathbf{a}_{1} + x_{3} \, \mathbf{a}_{2} + y_{3} \, \mathbf{a}_{3} & = & z_{3}a \, \mathbf{\hat{x}} + x_{3}a \, \mathbf{\hat{y}} + y_{3}a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{NH_{3}} \\ \mathbf{B}_{18} & = & \left(\frac{1}{2} +z_{3}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} - x_{3}\right) \, \mathbf{a}_{2}-y_{3} \, \mathbf{a}_{3} & = & \left(\frac{1}{2} +z_{3}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2}-x_{3}\right)a \, \mathbf{\hat{y}}-y_{3}a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{NH_{3}} \\ \mathbf{B}_{19} & = & \left(\frac{1}{2} - z_{3}\right) \, \mathbf{a}_{1}-x_{3} \, \mathbf{a}_{2} + \left(\frac{1}{2} +y_{3}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2}-z_{3}\right)a \, \mathbf{\hat{x}}-x_{3}a \, \mathbf{\hat{y}} + \left(\frac{1}{2} +y_{3}\right)a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{NH_{3}} \\ \mathbf{B}_{20} & = & -z_{3} \, \mathbf{a}_{1} + \left(\frac{1}{2} +x_{3}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} - y_{3}\right) \, \mathbf{a}_{3} & = & -z_{3}a \, \mathbf{\hat{x}} + \left(\frac{1}{2} +x_{3}\right)a \, \mathbf{\hat{y}} + \left(\frac{1}{2}-y_{3}\right)a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{NH_{3}} \\ \mathbf{B}_{21} & = & y_{3} \, \mathbf{a}_{1} + z_{3} \, \mathbf{a}_{2} + x_{3} \, \mathbf{a}_{3} & = & y_{3}a \, \mathbf{\hat{x}} + z_{3}a \, \mathbf{\hat{y}} + x_{3}a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{NH_{3}} \\ \mathbf{B}_{22} & = & -y_{3} \, \mathbf{a}_{1} + \left(\frac{1}{2} +z_{3}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} - x_{3}\right) \, \mathbf{a}_{3} & = & -y_{3}a \, \mathbf{\hat{x}} + \left(\frac{1}{2} +z_{3}\right)a \, \mathbf{\hat{y}} + \left(\frac{1}{2}-x_{3}\right)a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{NH_{3}} \\ \mathbf{B}_{23} & = & \left(\frac{1}{2} +y_{3}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} - z_{3}\right) \, \mathbf{a}_{2}-x_{3} \, \mathbf{a}_{3} & = & \left(\frac{1}{2} +y_{3}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2}-z_{3}\right)a \, \mathbf{\hat{y}}-x_{3}a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{NH_{3}} \\ \mathbf{B}_{24} & = & \left(\frac{1}{2} - y_{3}\right) \, \mathbf{a}_{1}-z_{3} \, \mathbf{a}_{2} + \left(\frac{1}{2} +x_{3}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2}-y_{3}\right)a \, \mathbf{\hat{x}}-z_{3}a \, \mathbf{\hat{y}} + \left(\frac{1}{2} +x_{3}\right)a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{NH_{3}} \\ \mathbf{B}_{25} & = & -x_{3} \, \mathbf{a}_{1}-y_{3} \, \mathbf{a}_{2}-z_{3} \, \mathbf{a}_{3} & = & -x_{3}a \, \mathbf{\hat{x}}-y_{3}a \, \mathbf{\hat{y}}-z_{3}a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{NH_{3}} \\ \mathbf{B}_{26} & = & \left(\frac{1}{2} +x_{3}\right) \, \mathbf{a}_{1} + y_{3} \, \mathbf{a}_{2} + \left(\frac{1}{2} - z_{3}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2} +x_{3}\right)a \, \mathbf{\hat{x}} + y_{3}a \, \mathbf{\hat{y}} + \left(\frac{1}{2}-z_{3}\right)a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{NH_{3}} \\ \mathbf{B}_{27} & = & x_{3} \, \mathbf{a}_{1} + \left(\frac{1}{2} - y_{3}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{3}\right) \, \mathbf{a}_{3} & = & x_{3}a \, \mathbf{\hat{x}} + \left(\frac{1}{2}-y_{3}\right)a \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{3}\right)a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{NH_{3}} \\ \mathbf{B}_{28} & = & \left(\frac{1}{2} - x_{3}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} +y_{3}\right) \, \mathbf{a}_{2} + z_{3} \, \mathbf{a}_{3} & = & \left(\frac{1}{2}-x_{3}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2} +y_{3}\right)a \, \mathbf{\hat{y}} + z_{3}a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{NH_{3}} \\ \mathbf{B}_{29} & = & -z_{3} \, \mathbf{a}_{1}-x_{3} \, \mathbf{a}_{2}-y_{3} \, \mathbf{a}_{3} & = & -z_{3}a \, \mathbf{\hat{x}}-x_{3}a \, \mathbf{\hat{y}}-y_{3}a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{NH_{3}} \\ \mathbf{B}_{30} & = & \left(\frac{1}{2} - z_{3}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} +x_{3}\right) \, \mathbf{a}_{2} + y_{3} \, \mathbf{a}_{3} & = & \left(\frac{1}{2}-z_{3}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2} +x_{3}\right)a \, \mathbf{\hat{y}} + y_{3}a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{NH_{3}} \\ \mathbf{B}_{31} & = & \left(\frac{1}{2} +z_{3}\right) \, \mathbf{a}_{1} + x_{3} \, \mathbf{a}_{2} + \left(\frac{1}{2} - y_{3}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2} +z_{3}\right)a \, \mathbf{\hat{x}} + x_{3}a \, \mathbf{\hat{y}} + \left(\frac{1}{2}-y_{3}\right)a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{NH_{3}} \\ \mathbf{B}_{32} & = & z_{3} \, \mathbf{a}_{1} + \left(\frac{1}{2} - x_{3}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} +y_{3}\right) \, \mathbf{a}_{3} & = & z_{3}a \, \mathbf{\hat{x}} + \left(\frac{1}{2}-x_{3}\right)a \, \mathbf{\hat{y}} + \left(\frac{1}{2} +y_{3}\right)a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{NH_{3}} \\ \mathbf{B}_{33} & = & -y_{3} \, \mathbf{a}_{1}-z_{3} \, \mathbf{a}_{2}-x_{3} \, \mathbf{a}_{3} & = & -y_{3}a \, \mathbf{\hat{x}}-z_{3}a \, \mathbf{\hat{y}}-x_{3}a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{NH_{3}} \\ \mathbf{B}_{34} & = & y_{3} \, \mathbf{a}_{1} + \left(\frac{1}{2} - z_{3}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} +x_{3}\right) \, \mathbf{a}_{3} & = & y_{3}a \, \mathbf{\hat{x}} + \left(\frac{1}{2}-z_{3}\right)a \, \mathbf{\hat{y}} + \left(\frac{1}{2} +x_{3}\right)a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{NH_{3}} \\ \mathbf{B}_{35} & = & \left(\frac{1}{2} - y_{3}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} +z_{3}\right) \, \mathbf{a}_{2} + x_{3} \, \mathbf{a}_{3} & = & \left(\frac{1}{2}-y_{3}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2} +z_{3}\right)a \, \mathbf{\hat{y}} + x_{3}a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{NH_{3}} \\ \mathbf{B}_{36} & = & \left(\frac{1}{2} +y_{3}\right) \, \mathbf{a}_{1} + z_{3} \, \mathbf{a}_{2} + \left(\frac{1}{2} - x_{3}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2} +y_{3}\right)a \, \mathbf{\hat{x}} + z_{3}a \, \mathbf{\hat{y}} + \left(\frac{1}{2}-x_{3}\right)a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{NH_{3}} \\ \mathbf{B}_{37} & = & x_{4} \, \mathbf{a}_{1} + y_{4} \, \mathbf{a}_{2} + z_{4} \, \mathbf{a}_{3} & = & x_{4}a \, \mathbf{\hat{x}} + y_{4}a \, \mathbf{\hat{y}} + z_{4}a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{O} \\ \mathbf{B}_{38} & = & \left(\frac{1}{2} - x_{4}\right) \, \mathbf{a}_{1}-y_{4} \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{4}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2}-x_{4}\right)a \, \mathbf{\hat{x}}-y_{4}a \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{4}\right)a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{O} \\ \mathbf{B}_{39} & = & -x_{4} \, \mathbf{a}_{1} + \left(\frac{1}{2} +y_{4}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} - z_{4}\right) \, \mathbf{a}_{3} & = & -x_{4}a \, \mathbf{\hat{x}} + \left(\frac{1}{2} +y_{4}\right)a \, \mathbf{\hat{y}} + \left(\frac{1}{2}-z_{4}\right)a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{O} \\ \mathbf{B}_{40} & = & \left(\frac{1}{2} +x_{4}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} - y_{4}\right) \, \mathbf{a}_{2}-z_{4} \, \mathbf{a}_{3} & = & \left(\frac{1}{2} +x_{4}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2}-y_{4}\right)a \, \mathbf{\hat{y}}-z_{4}a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{O} \\ \mathbf{B}_{41} & = & z_{4} \, \mathbf{a}_{1} + x_{4} \, \mathbf{a}_{2} + y_{4} \, \mathbf{a}_{3} & = & z_{4}a \, \mathbf{\hat{x}} + x_{4}a \, \mathbf{\hat{y}} + y_{4}a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{O} \\ \mathbf{B}_{42} & = & \left(\frac{1}{2} +z_{4}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} - x_{4}\right) \, \mathbf{a}_{2}-y_{4} \, \mathbf{a}_{3} & = & \left(\frac{1}{2} +z_{4}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2}-x_{4}\right)a \, \mathbf{\hat{y}}-y_{4}a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{O} \\ \mathbf{B}_{43} & = & \left(\frac{1}{2} - z_{4}\right) \, \mathbf{a}_{1}-x_{4} \, \mathbf{a}_{2} + \left(\frac{1}{2} +y_{4}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2}-z_{4}\right)a \, \mathbf{\hat{x}}-x_{4}a \, \mathbf{\hat{y}} + \left(\frac{1}{2} +y_{4}\right)a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{O} \\ \mathbf{B}_{44} & = & -z_{4} \, \mathbf{a}_{1} + \left(\frac{1}{2} +x_{4}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} - y_{4}\right) \, \mathbf{a}_{3} & = & -z_{4}a \, \mathbf{\hat{x}} + \left(\frac{1}{2} +x_{4}\right)a \, \mathbf{\hat{y}} + \left(\frac{1}{2}-y_{4}\right)a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{O} \\ \mathbf{B}_{45} & = & y_{4} \, \mathbf{a}_{1} + z_{4} \, \mathbf{a}_{2} + x_{4} \, \mathbf{a}_{3} & = & y_{4}a \, \mathbf{\hat{x}} + z_{4}a \, \mathbf{\hat{y}} + x_{4}a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{O} \\ \mathbf{B}_{46} & = & -y_{4} \, \mathbf{a}_{1} + \left(\frac{1}{2} +z_{4}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} - x_{4}\right) \, \mathbf{a}_{3} & = & -y_{4}a \, \mathbf{\hat{x}} + \left(\frac{1}{2} +z_{4}\right)a \, \mathbf{\hat{y}} + \left(\frac{1}{2}-x_{4}\right)a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{O} \\ \mathbf{B}_{47} & = & \left(\frac{1}{2} +y_{4}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} - z_{4}\right) \, \mathbf{a}_{2}-x_{4} \, \mathbf{a}_{3} & = & \left(\frac{1}{2} +y_{4}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2}-z_{4}\right)a \, \mathbf{\hat{y}}-x_{4}a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{O} \\ \mathbf{B}_{48} & = & \left(\frac{1}{2} - y_{4}\right) \, \mathbf{a}_{1}-z_{4} \, \mathbf{a}_{2} + \left(\frac{1}{2} +x_{4}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2}-y_{4}\right)a \, \mathbf{\hat{x}}-z_{4}a \, \mathbf{\hat{y}} + \left(\frac{1}{2} +x_{4}\right)a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{O} \\ \mathbf{B}_{49} & = & -x_{4} \, \mathbf{a}_{1}-y_{4} \, \mathbf{a}_{2}-z_{4} \, \mathbf{a}_{3} & = & -x_{4}a \, \mathbf{\hat{x}}-y_{4}a \, \mathbf{\hat{y}}-z_{4}a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{O} \\ \mathbf{B}_{50} & = & \left(\frac{1}{2} +x_{4}\right) \, \mathbf{a}_{1} + y_{4} \, \mathbf{a}_{2} + \left(\frac{1}{2} - z_{4}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2} +x_{4}\right)a \, \mathbf{\hat{x}} + y_{4}a \, \mathbf{\hat{y}} + \left(\frac{1}{2}-z_{4}\right)a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{O} \\ \mathbf{B}_{51} & = & x_{4} \, \mathbf{a}_{1} + \left(\frac{1}{2} - y_{4}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{4}\right) \, \mathbf{a}_{3} & = & x_{4}a \, \mathbf{\hat{x}} + \left(\frac{1}{2}-y_{4}\right)a \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{4}\right)a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{O} \\ \mathbf{B}_{52} & = & \left(\frac{1}{2} - x_{4}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} +y_{4}\right) \, \mathbf{a}_{2} + z_{4} \, \mathbf{a}_{3} & = & \left(\frac{1}{2}-x_{4}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2} +y_{4}\right)a \, \mathbf{\hat{y}} + z_{4}a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{O} \\ \mathbf{B}_{53} & = & -z_{4} \, \mathbf{a}_{1}-x_{4} \, \mathbf{a}_{2}-y_{4} \, \mathbf{a}_{3} & = & -z_{4}a \, \mathbf{\hat{x}}-x_{4}a \, \mathbf{\hat{y}}-y_{4}a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{O} \\ \mathbf{B}_{54} & = & \left(\frac{1}{2} - z_{4}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} +x_{4}\right) \, \mathbf{a}_{2} + y_{4} \, \mathbf{a}_{3} & = & \left(\frac{1}{2}-z_{4}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2} +x_{4}\right)a \, \mathbf{\hat{y}} + y_{4}a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{O} \\ \mathbf{B}_{55} & = & \left(\frac{1}{2} +z_{4}\right) \, \mathbf{a}_{1} + x_{4} \, \mathbf{a}_{2} + \left(\frac{1}{2} - y_{4}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2} +z_{4}\right)a \, \mathbf{\hat{x}} + x_{4}a \, \mathbf{\hat{y}} + \left(\frac{1}{2}-y_{4}\right)a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{O} \\ \mathbf{B}_{56} & = & z_{4} \, \mathbf{a}_{1} + \left(\frac{1}{2} - x_{4}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} +y_{4}\right) \, \mathbf{a}_{3} & = & z_{4}a \, \mathbf{\hat{x}} + \left(\frac{1}{2}-x_{4}\right)a \, \mathbf{\hat{y}} + \left(\frac{1}{2} +y_{4}\right)a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{O} \\ \mathbf{B}_{57} & = & -y_{4} \, \mathbf{a}_{1}-z_{4} \, \mathbf{a}_{2}-x_{4} \, \mathbf{a}_{3} & = & -y_{4}a \, \mathbf{\hat{x}}-z_{4}a \, \mathbf{\hat{y}}-x_{4}a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{O} \\ \mathbf{B}_{58} & = & y_{4} \, \mathbf{a}_{1} + \left(\frac{1}{2} - z_{4}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} +x_{4}\right) \, \mathbf{a}_{3} & = & y_{4}a \, \mathbf{\hat{x}} + \left(\frac{1}{2}-z_{4}\right)a \, \mathbf{\hat{y}} + \left(\frac{1}{2} +x_{4}\right)a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{O} \\ \mathbf{B}_{59} & = & \left(\frac{1}{2} - y_{4}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} +z_{4}\right) \, \mathbf{a}_{2} + x_{4} \, \mathbf{a}_{3} & = & \left(\frac{1}{2}-y_{4}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2} +z_{4}\right)a \, \mathbf{\hat{y}} + x_{4}a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{O} \\ \mathbf{B}_{60} & = & \left(\frac{1}{2} +y_{4}\right) \, \mathbf{a}_{1} + z_{4} \, \mathbf{a}_{2} + \left(\frac{1}{2} - x_{4}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2} +y_{4}\right)a \, \mathbf{\hat{x}} + z_{4}a \, \mathbf{\hat{y}} + \left(\frac{1}{2}-x_{4}\right)a \, \mathbf{\hat{z}} & \left(24d\right) & \mbox{O} \\ \end{array}$

### References

• R. W. G. Wyckoff, The Composition and Crystal Structure of Nickel Nitrate Hexammoniate, J. Am. Chem. Soc. 44, 1260–1266 (1922), doi:10.1021/ja01427a010.
• C. Hermann, O. Lohrmann, and H. Philipp, eds., Strukturbericht Band II 1928–1932 (Akademische Verlagsgesellschaft M. B. H., Leipzig, 1937).
• F. Bigoli, A. Braibanti, A. Tiripicchio, and M. T. Camellini, The crystal structures of nitrates of divalent hexaaquocations. III. Hexaaquonickel nitrate, Acta Crystallogr. Sect. B Struct. Sci. 27, 1427–1434 (1971), doi:10.1107/S0567740871004084.

### Found in

• P. P. Ewald and C. Hermann, eds., Strukturbericht 1913–1928 (Akademische Verlagsgesellschaft M. B. H., Leipzig, 1931).

### Prototype Generator

aflow --proto=A2B6CD6_cP60_205_c_d_a_d --params=