CaUO4 Structure : AB4C_hR6_166_b_2c_a

Picture of Structure; Click for Big Picture
Prototype : CaO4U
AFLOW prototype label : AB4C_hR6_166_b_2c_a
Strukturbericht designation : None
Pearson symbol : hR6
Space group number : 166
Space group symbol : $R\bar{3}m$
AFLOW prototype command : aflow --proto=AB4C_hR6_166_b_2c_a
--params=
$a$,$c/a$,$x_{3}$,$x_{4}$


Other compounds with this structure

  • NaUO4 (clarkeite)

  • Hexagonal settings of this structure can be obtained with the option \texttt––hex.

Rhombohedral primitive vectors:

\[ \begin{array}{ccc} \mathbf{a}_1 & = & ~ \frac12 \, a \, \mathbf{\hat{x}} - \frac{1}{2\sqrt{3}} \, a \, \mathbf{\hat{y}} + \frac13 \, c \, \mathbf{\hat{z}} \\ \mathbf{a}_2 & = & \frac{1}{\sqrt{3}} \, a \, \mathbf{\hat{y}} + \frac13 \, c \, \mathbf{\hat{z}} \\ \mathbf{a}_3 & = & - \frac12 \, a \, \mathbf{\hat{x}} - \frac{1}{2\sqrt{3}} \, a \, \mathbf{\hat{y}} + \frac13 \, c \, \mathbf{\hat{z}} \\ \end{array} \]

Basis vectors:

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

References

  • B. O. Loopstra and H. M. Rietveld, The structure of some alkaline–earth metal uranates, Acta Crystallogr. Sect. B Struct. Sci. 25, 787–791 (1969), doi:10.1107/S0567740869002974.

Geometry files


Prototype Generator

aflow --proto=AB4C_hR6_166_b_2c_a --params=

Species:

Running:

Output: