High–Temperature Cubic KClO4 ($H0_{5}$) Structure : ABC4_cF24_216_b_a_e

Picture of Structure; Click for Big Picture
Prototype : ClKO4
AFLOW prototype label : ABC4_cF24_216_b_a_e
Strukturbericht designation : $H0_{5}$
Pearson symbol : cF24
Space group number : 216
Space group symbol : $F\bar{4}3m$
AFLOW prototype command : aflow --proto=ABC4_cF24_216_b_a_e
--params=
$a$,$x_{3}$


Other compounds with this structure

  • NaClO4, RbClO4, CsClO4, NH4ClO4, AgClO4, and TlClO4

  • This is the high–temperature phase of the listed perchlorate structures. KClO4 transforms from its ground–state orthorhombic structure, $H0_{2}$ into this structure at 299.5 °C. The transition temperature for the other compounds range from 155 °C (AgClO4) to 308 °C (NaClO4).
  • The lattice constant for KClO4 was measured at 310 °C.

Face-centered Cubic primitive vectors:

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

Basis vectors:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & = & 0 \, \mathbf{a}_{1} + 0 \, \mathbf{a}_{2} + 0 \, \mathbf{a}_{3} & = & 0 \, \mathbf{\hat{x}} + 0 \, \mathbf{\hat{y}} + 0 \, \mathbf{\hat{z}} & \left(4a\right) & \mbox{K} \\ \mathbf{B}_{2} & = & \frac{1}{2} \, \mathbf{a}_{1} + \frac{1}{2} \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}} + \frac{1}{2}a \, \mathbf{\hat{y}} + \frac{1}{2}a \, \mathbf{\hat{z}} & \left(4b\right) & \mbox{Cl} \\ \mathbf{B}_{3} & = & x_{3} \, \mathbf{a}_{1} + x_{3} \, \mathbf{a}_{2} + x_{3} \, \mathbf{a}_{3} & = & x_{3}a \, \mathbf{\hat{x}} + x_{3}a \, \mathbf{\hat{y}} + x_{3}a \, \mathbf{\hat{z}} & \left(16e\right) & \mbox{O} \\ \mathbf{B}_{4} & = & x_{3} \, \mathbf{a}_{1} + x_{3} \, \mathbf{a}_{2}-3x_{3} \, \mathbf{a}_{3} & = & -x_{3}a \, \mathbf{\hat{x}}-x_{3}a \, \mathbf{\hat{y}} + x_{3}a \, \mathbf{\hat{z}} & \left(16e\right) & \mbox{O} \\ \mathbf{B}_{5} & = & x_{3} \, \mathbf{a}_{1}-3x_{3} \, \mathbf{a}_{2} + x_{3} \, \mathbf{a}_{3} & = & -x_{3}a \, \mathbf{\hat{x}} + x_{3}a \, \mathbf{\hat{y}}-x_{3}a \, \mathbf{\hat{z}} & \left(16e\right) & \mbox{O} \\ \mathbf{B}_{6} & = & -3x_{3} \, \mathbf{a}_{1} + x_{3} \, \mathbf{a}_{2} + x_{3} \, \mathbf{a}_{3} & = & x_{3}a \, \mathbf{\hat{x}}-x_{3}a \, \mathbf{\hat{y}}-x_{3}a \, \mathbf{\hat{z}} & \left(16e\right) & \mbox{O} \\ \end{array} \]

References

  • K. Hermann and W. Ilge, Röntgenographische Strukturerforschung der kubischen Modifikation der Perchlorate, Zeitschrift für Kristallographie – Crystalline Materials 75, 41–66 (1930), doi:10.1515/zkri-1930-0105.

Found in

  • C. Hermann, O. Lohrmann, and H. Philipp, eds., Strukturbericht Band II 1928–1932 (Akademische Verlagsgesellschaft M. B. H., Leipzig, 1937).

Geometry files


Prototype Generator

aflow --proto=ABC4_cF24_216_b_a_e --params=

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