$H5_{9}$ [Autunite, Ca(UO2)2(PO4)2·10 1⁄2 H2O] (obsolete) Structure : AB2C2_tI10_139_a_d_e

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Prototype : Ca(UO2)2(PO4)2·10 1⁄2 H2O
AFLOW prototype label : AB2C2_tI10_139_a_d_e
Strukturbericht designation : $H5_{9}$
Pearson symbol : tI10
Space group number : 139
Space group symbol : $I4/mmm$
AFLOW prototype command : aflow --proto=AB2C2_tI10_139_a_d_e
--params=
$a$,$c/a$,$z_{3}$



Body-centered Tetragonal primitive vectors:

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

Basis vectors:

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

References

  • J. Beintema, On the composition and the crystallography of autunite and the meta–autunites, Rec. Trav. Chim. Pays–Bas 57, 155–175 (1938), doi:10.1002/recl.19380570206.
  • A. J. Locock and P. C. Burns, The crystal structure of synthetic autunite, Ca[(UO2)(PO4)]2(H2O)11, Am. Mineral. 88, 240–244 (2003), doi:10.2138/am-2003-0128.

Geometry files


Prototype Generator

aflow --proto=AB2C2_tI10_139_a_d_e --params=

Species:

Running:

Output: