$\alpha$–Potassium Nitrate (KNO3) II Structure : ABC3_oC80_36_2ab_2ab_2a5b

Picture of Structure; Click for Big Picture
Prototype : KNO3
AFLOW prototype label : ABC3_oC80_36_2ab_2ab_2a5b
Strukturbericht designation : None
Pearson symbol : oC80
Space group number : 36
Space group symbol : $Cmc2_{1}$
AFLOW prototype command : aflow --proto=ABC3_oC80_36_2ab_2ab_2a5b
--params=
$a$,$b/a$,$c/a$,$y_{1}$,$z_{1}$,$y_{2}$,$z_{2}$,$y_{3}$,$z_{3}$,$y_{4}$,$z_{4}$,$y_{5}$,$z_{5}$,$y_{6}$,$z_{6}$,$x_{7}$,$y_{7}$,$z_{7}$,$x_{8}$,$y_{8}$,$z_{8}$,$x_{9}$,$y_{9}$,$z_{9}$,$x_{10}$,$y_{10}$,$z_{10}$,$x_{11}$,$y_{11}$,$z_{11}$,$x_{12}$,$y_{12}$,$z_{12}$,$x_{13}$,$y_{13}$,$z_{13}$


  • Two possible structures have been identified for $\alpha$–KNO3: (Nimmo, 1973) proposed an orthorhombic structure in space group $Pnma$ #62, which we call Structure I. (Adiwidjaja, 2003) found that structure, but also noted that it could be described by a doubling of the unit cell into a superstructure of type I, which we call Structure II and present on this page. It is unclear to us which structure is correct, so we present both. However, we do note that if we allow some uncertainty in the atoms of this structure, AFLOW-SYM and FINDSYM show it to be identical to Structure I.
  • On heating, $\alpha$–KNO3 transforms into $\beta$–KNO3 at 128 °C. When heated above 200°C and then cooled, the $\beta$ phase transforms into the metastable ferroelectric $\gamma$–KNO3 phase, which remains metastable at room temperature.

Base-centered Orthorhombic primitive vectors:

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

Basis vectors:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & = & -y_{1} \, \mathbf{a}_{1} + y_{1} \, \mathbf{a}_{2} + z_{1} \, \mathbf{a}_{3} & = & y_{1}b \, \mathbf{\hat{y}} + z_{1}c \, \mathbf{\hat{z}} & \left(4a\right) & \mbox{K I} \\ \mathbf{B}_{2} & = & y_{1} \, \mathbf{a}_{1}-y_{1} \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{1}\right) \, \mathbf{a}_{3} & = & -y_{1}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{1}\right)c \, \mathbf{\hat{z}} & \left(4a\right) & \mbox{K I} \\ \mathbf{B}_{3} & = & -y_{2} \, \mathbf{a}_{1} + y_{2} \, \mathbf{a}_{2} + z_{2} \, \mathbf{a}_{3} & = & y_{2}b \, \mathbf{\hat{y}} + z_{2}c \, \mathbf{\hat{z}} & \left(4a\right) & \mbox{K II} \\ \mathbf{B}_{4} & = & y_{2} \, \mathbf{a}_{1}-y_{2} \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{2}\right) \, \mathbf{a}_{3} & = & -y_{2}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{2}\right)c \, \mathbf{\hat{z}} & \left(4a\right) & \mbox{K II} \\ \mathbf{B}_{5} & = & -y_{3} \, \mathbf{a}_{1} + y_{3} \, \mathbf{a}_{2} + z_{3} \, \mathbf{a}_{3} & = & y_{3}b \, \mathbf{\hat{y}} + z_{3}c \, \mathbf{\hat{z}} & \left(4a\right) & \mbox{N I} \\ \mathbf{B}_{6} & = & y_{3} \, \mathbf{a}_{1}-y_{3} \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{3}\right) \, \mathbf{a}_{3} & = & -y_{3}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{3}\right)c \, \mathbf{\hat{z}} & \left(4a\right) & \mbox{N I} \\ \mathbf{B}_{7} & = & -y_{4} \, \mathbf{a}_{1} + y_{4} \, \mathbf{a}_{2} + z_{4} \, \mathbf{a}_{3} & = & y_{4}b \, \mathbf{\hat{y}} + z_{4}c \, \mathbf{\hat{z}} & \left(4a\right) & \mbox{N II} \\ \mathbf{B}_{8} & = & y_{4} \, \mathbf{a}_{1}-y_{4} \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{4}\right) \, \mathbf{a}_{3} & = & -y_{4}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{4}\right)c \, \mathbf{\hat{z}} & \left(4a\right) & \mbox{N II} \\ \mathbf{B}_{9} & = & -y_{5} \, \mathbf{a}_{1} + y_{5} \, \mathbf{a}_{2} + z_{5} \, \mathbf{a}_{3} & = & y_{5}b \, \mathbf{\hat{y}} + z_{5}c \, \mathbf{\hat{z}} & \left(4a\right) & \mbox{O I} \\ \mathbf{B}_{10} & = & y_{5} \, \mathbf{a}_{1}-y_{5} \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{5}\right) \, \mathbf{a}_{3} & = & -y_{5}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{5}\right)c \, \mathbf{\hat{z}} & \left(4a\right) & \mbox{O I} \\ \mathbf{B}_{11} & = & -y_{6} \, \mathbf{a}_{1} + y_{6} \, \mathbf{a}_{2} + z_{6} \, \mathbf{a}_{3} & = & y_{6}b \, \mathbf{\hat{y}} + z_{6}c \, \mathbf{\hat{z}} & \left(4a\right) & \mbox{O II} \\ \mathbf{B}_{12} & = & y_{6} \, \mathbf{a}_{1}-y_{6} \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{6}\right) \, \mathbf{a}_{3} & = & -y_{6}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{6}\right)c \, \mathbf{\hat{z}} & \left(4a\right) & \mbox{O II} \\ \mathbf{B}_{13} & = & \left(x_{7}-y_{7}\right) \, \mathbf{a}_{1} + \left(x_{7}+y_{7}\right) \, \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(8b\right) & \mbox{K III} \\ \mathbf{B}_{14} & = & \left(-x_{7}+y_{7}\right) \, \mathbf{a}_{1} + \left(-x_{7}-y_{7}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{7}\right) \, \mathbf{a}_{3} & = & -x_{7}a \, \mathbf{\hat{x}}-y_{7}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{7}\right)c \, \mathbf{\hat{z}} & \left(8b\right) & \mbox{K III} \\ \mathbf{B}_{15} & = & \left(x_{7}+y_{7}\right) \, \mathbf{a}_{1} + \left(x_{7}-y_{7}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{7}\right) \, \mathbf{a}_{3} & = & x_{7}a \, \mathbf{\hat{x}}-y_{7}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{7}\right)c \, \mathbf{\hat{z}} & \left(8b\right) & \mbox{K III} \\ \mathbf{B}_{16} & = & \left(-x_{7}-y_{7}\right) \, \mathbf{a}_{1} + \left(-x_{7}+y_{7}\right) \, \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(8b\right) & \mbox{K III} \\ \mathbf{B}_{17} & = & \left(x_{8}-y_{8}\right) \, \mathbf{a}_{1} + \left(x_{8}+y_{8}\right) \, \mathbf{a}_{2} + z_{8} \, \mathbf{a}_{3} & = & x_{8}a \, \mathbf{\hat{x}} + y_{8}b \, \mathbf{\hat{y}} + z_{8}c \, \mathbf{\hat{z}} & \left(8b\right) & \mbox{N III} \\ \mathbf{B}_{18} & = & \left(-x_{8}+y_{8}\right) \, \mathbf{a}_{1} + \left(-x_{8}-y_{8}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{8}\right) \, \mathbf{a}_{3} & = & -x_{8}a \, \mathbf{\hat{x}}-y_{8}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{8}\right)c \, \mathbf{\hat{z}} & \left(8b\right) & \mbox{N III} \\ \mathbf{B}_{19} & = & \left(x_{8}+y_{8}\right) \, \mathbf{a}_{1} + \left(x_{8}-y_{8}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{8}\right) \, \mathbf{a}_{3} & = & x_{8}a \, \mathbf{\hat{x}}-y_{8}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{8}\right)c \, \mathbf{\hat{z}} & \left(8b\right) & \mbox{N III} \\ \mathbf{B}_{20} & = & \left(-x_{8}-y_{8}\right) \, \mathbf{a}_{1} + \left(-x_{8}+y_{8}\right) \, \mathbf{a}_{2} + z_{8} \, \mathbf{a}_{3} & = & -x_{8}a \, \mathbf{\hat{x}} + y_{8}b \, \mathbf{\hat{y}} + z_{8}c \, \mathbf{\hat{z}} & \left(8b\right) & \mbox{N III} \\ \mathbf{B}_{21} & = & \left(x_{9}-y_{9}\right) \, \mathbf{a}_{1} + \left(x_{9}+y_{9}\right) \, \mathbf{a}_{2} + z_{9} \, \mathbf{a}_{3} & = & x_{9}a \, \mathbf{\hat{x}} + y_{9}b \, \mathbf{\hat{y}} + z_{9}c \, \mathbf{\hat{z}} & \left(8b\right) & \mbox{O III} \\ \mathbf{B}_{22} & = & \left(-x_{9}+y_{9}\right) \, \mathbf{a}_{1} + \left(-x_{9}-y_{9}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{9}\right) \, \mathbf{a}_{3} & = & -x_{9}a \, \mathbf{\hat{x}}-y_{9}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{9}\right)c \, \mathbf{\hat{z}} & \left(8b\right) & \mbox{O III} \\ \mathbf{B}_{23} & = & \left(x_{9}+y_{9}\right) \, \mathbf{a}_{1} + \left(x_{9}-y_{9}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{9}\right) \, \mathbf{a}_{3} & = & x_{9}a \, \mathbf{\hat{x}}-y_{9}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{9}\right)c \, \mathbf{\hat{z}} & \left(8b\right) & \mbox{O III} \\ \mathbf{B}_{24} & = & \left(-x_{9}-y_{9}\right) \, \mathbf{a}_{1} + \left(-x_{9}+y_{9}\right) \, \mathbf{a}_{2} + z_{9} \, \mathbf{a}_{3} & = & -x_{9}a \, \mathbf{\hat{x}} + y_{9}b \, \mathbf{\hat{y}} + z_{9}c \, \mathbf{\hat{z}} & \left(8b\right) & \mbox{O III} \\ \mathbf{B}_{25} & = & \left(x_{10}-y_{10}\right) \, \mathbf{a}_{1} + \left(x_{10}+y_{10}\right) \, \mathbf{a}_{2} + z_{10} \, \mathbf{a}_{3} & = & x_{10}a \, \mathbf{\hat{x}} + y_{10}b \, \mathbf{\hat{y}} + z_{10}c \, \mathbf{\hat{z}} & \left(8b\right) & \mbox{O IV} \\ \mathbf{B}_{26} & = & \left(-x_{10}+y_{10}\right) \, \mathbf{a}_{1} + \left(-x_{10}-y_{10}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{10}\right) \, \mathbf{a}_{3} & = & -x_{10}a \, \mathbf{\hat{x}}-y_{10}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{10}\right)c \, \mathbf{\hat{z}} & \left(8b\right) & \mbox{O IV} \\ \mathbf{B}_{27} & = & \left(x_{10}+y_{10}\right) \, \mathbf{a}_{1} + \left(x_{10}-y_{10}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{10}\right) \, \mathbf{a}_{3} & = & x_{10}a \, \mathbf{\hat{x}}-y_{10}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{10}\right)c \, \mathbf{\hat{z}} & \left(8b\right) & \mbox{O IV} \\ \mathbf{B}_{28} & = & \left(-x_{10}-y_{10}\right) \, \mathbf{a}_{1} + \left(-x_{10}+y_{10}\right) \, \mathbf{a}_{2} + z_{10} \, \mathbf{a}_{3} & = & -x_{10}a \, \mathbf{\hat{x}} + y_{10}b \, \mathbf{\hat{y}} + z_{10}c \, \mathbf{\hat{z}} & \left(8b\right) & \mbox{O IV} \\ \mathbf{B}_{29} & = & \left(x_{11}-y_{11}\right) \, \mathbf{a}_{1} + \left(x_{11}+y_{11}\right) \, \mathbf{a}_{2} + z_{11} \, \mathbf{a}_{3} & = & x_{11}a \, \mathbf{\hat{x}} + y_{11}b \, \mathbf{\hat{y}} + z_{11}c \, \mathbf{\hat{z}} & \left(8b\right) & \mbox{O V} \\ \mathbf{B}_{30} & = & \left(-x_{11}+y_{11}\right) \, \mathbf{a}_{1} + \left(-x_{11}-y_{11}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{11}\right) \, \mathbf{a}_{3} & = & -x_{11}a \, \mathbf{\hat{x}}-y_{11}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{11}\right)c \, \mathbf{\hat{z}} & \left(8b\right) & \mbox{O V} \\ \mathbf{B}_{31} & = & \left(x_{11}+y_{11}\right) \, \mathbf{a}_{1} + \left(x_{11}-y_{11}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{11}\right) \, \mathbf{a}_{3} & = & x_{11}a \, \mathbf{\hat{x}}-y_{11}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{11}\right)c \, \mathbf{\hat{z}} & \left(8b\right) & \mbox{O V} \\ \mathbf{B}_{32} & = & \left(-x_{11}-y_{11}\right) \, \mathbf{a}_{1} + \left(-x_{11}+y_{11}\right) \, \mathbf{a}_{2} + z_{11} \, \mathbf{a}_{3} & = & -x_{11}a \, \mathbf{\hat{x}} + y_{11}b \, \mathbf{\hat{y}} + z_{11}c \, \mathbf{\hat{z}} & \left(8b\right) & \mbox{O V} \\ \mathbf{B}_{33} & = & \left(x_{12}-y_{12}\right) \, \mathbf{a}_{1} + \left(x_{12}+y_{12}\right) \, \mathbf{a}_{2} + z_{12} \, \mathbf{a}_{3} & = & x_{12}a \, \mathbf{\hat{x}} + y_{12}b \, \mathbf{\hat{y}} + z_{12}c \, \mathbf{\hat{z}} & \left(8b\right) & \mbox{O VI} \\ \mathbf{B}_{34} & = & \left(-x_{12}+y_{12}\right) \, \mathbf{a}_{1} + \left(-x_{12}-y_{12}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{12}\right) \, \mathbf{a}_{3} & = & -x_{12}a \, \mathbf{\hat{x}}-y_{12}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{12}\right)c \, \mathbf{\hat{z}} & \left(8b\right) & \mbox{O VI} \\ \mathbf{B}_{35} & = & \left(x_{12}+y_{12}\right) \, \mathbf{a}_{1} + \left(x_{12}-y_{12}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{12}\right) \, \mathbf{a}_{3} & = & x_{12}a \, \mathbf{\hat{x}}-y_{12}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{12}\right)c \, \mathbf{\hat{z}} & \left(8b\right) & \mbox{O VI} \\ \mathbf{B}_{36} & = & \left(-x_{12}-y_{12}\right) \, \mathbf{a}_{1} + \left(-x_{12}+y_{12}\right) \, \mathbf{a}_{2} + z_{12} \, \mathbf{a}_{3} & = & -x_{12}a \, \mathbf{\hat{x}} + y_{12}b \, \mathbf{\hat{y}} + z_{12}c \, \mathbf{\hat{z}} & \left(8b\right) & \mbox{O VI} \\ \mathbf{B}_{37} & = & \left(x_{13}-y_{13}\right) \, \mathbf{a}_{1} + \left(x_{13}+y_{13}\right) \, \mathbf{a}_{2} + z_{13} \, \mathbf{a}_{3} & = & x_{13}a \, \mathbf{\hat{x}} + y_{13}b \, \mathbf{\hat{y}} + z_{13}c \, \mathbf{\hat{z}} & \left(8b\right) & \mbox{O VII} \\ \mathbf{B}_{38} & = & \left(-x_{13}+y_{13}\right) \, \mathbf{a}_{1} + \left(-x_{13}-y_{13}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{13}\right) \, \mathbf{a}_{3} & = & -x_{13}a \, \mathbf{\hat{x}}-y_{13}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{13}\right)c \, \mathbf{\hat{z}} & \left(8b\right) & \mbox{O VII} \\ \mathbf{B}_{39} & = & \left(x_{13}+y_{13}\right) \, \mathbf{a}_{1} + \left(x_{13}-y_{13}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{13}\right) \, \mathbf{a}_{3} & = & x_{13}a \, \mathbf{\hat{x}}-y_{13}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{13}\right)c \, \mathbf{\hat{z}} & \left(8b\right) & \mbox{O VII} \\ \mathbf{B}_{40} & = & \left(-x_{13}-y_{13}\right) \, \mathbf{a}_{1} + \left(-x_{13}+y_{13}\right) \, \mathbf{a}_{2} + z_{13} \, \mathbf{a}_{3} & = & -x_{13}a \, \mathbf{\hat{x}} + y_{13}b \, \mathbf{\hat{y}} + z_{13}c \, \mathbf{\hat{z}} & \left(8b\right) & \mbox{O VII} \\ \end{array} \]

References

  • G. Adiwidjaja and D. Pohl, Superstructure of $\alpha$–phase potassium nitrate, Acta Crystallogr. C 59, i139–i140 (2003), doi:10.1107/S0108270103025277.
  • J. K. Nimmo and B. W. Lucas, A neutron diffraction determination of the crystal structure of $\alpha$–phase potassium nitrate at 25°C and 100°C, J. Phys. C:\ Solid State Phys. 6, 201–211 (1973), doi:10.1088/0022-3719/6/2/001.

Geometry files


Prototype Generator

aflow --proto=ABC3_oC80_36_2ab_2ab_2a5b --params=

Species:

Running:

Output: