Na$_{4}$UO$_{5}$ Structure: A4B5C_tI20_87_h_ah_b-001
| Prototype | Na$_{4}$O$_{5}$U |
| AFLOW prototype label | A4B5C_tI20_87_h_ah_b-001 |
| ICSD | 22203 |
| CCDC | 1598983 |
| Pearson symbol | tI20 |
| Space group number | 87 |
| Space group symbol | $I4/m$ |
| AFLOW prototype command |
aflow --proto=A4B5C_tI20_87_h_ah_b-001
--params=$a, \allowbreak c/a, \allowbreak x_{3}, \allowbreak y_{3}, \allowbreak x_{4}, \allowbreak y_{4}$ |
Other compounds with this structure
Li$_{4}$NpO$_{5}$, Li$_{4}$UO$_{5}$, Na$_{4}$NpO$_{5}$, Na$_{4}$PuO$_{5}$
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- \frac{1}{2}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | O I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (2b) | U I |
| $\mathbf{B_{3}}$ | = | $y_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+\left(x_{3} + y_{3}\right) \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}+a y_{3} \,\mathbf{\hat{y}}$ | (8h) | Na I |
| $\mathbf{B_{4}}$ | = | $- y_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- \left(x_{3} + y_{3}\right) \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}- a y_{3} \,\mathbf{\hat{y}}$ | (8h) | Na I |
| $\mathbf{B_{5}}$ | = | $x_{3} \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}+\left(x_{3} - y_{3}\right) \, \mathbf{a}_{3}$ | = | $- a y_{3} \,\mathbf{\hat{x}}+a x_{3} \,\mathbf{\hat{y}}$ | (8h) | Na I |
| $\mathbf{B_{6}}$ | = | $- x_{3} \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}- \left(x_{3} - y_{3}\right) \, \mathbf{a}_{3}$ | = | $a y_{3} \,\mathbf{\hat{x}}- a x_{3} \,\mathbf{\hat{y}}$ | (8h) | Na I |
| $\mathbf{B_{7}}$ | = | $y_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}+\left(x_{4} + y_{4}\right) \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+a y_{4} \,\mathbf{\hat{y}}$ | (8h) | O II |
| $\mathbf{B_{8}}$ | = | $- y_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}- \left(x_{4} + y_{4}\right) \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}- a y_{4} \,\mathbf{\hat{y}}$ | (8h) | O II |
| $\mathbf{B_{9}}$ | = | $x_{4} \, \mathbf{a}_{1}- y_{4} \, \mathbf{a}_{2}+\left(x_{4} - y_{4}\right) \, \mathbf{a}_{3}$ | = | $- a y_{4} \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{y}}$ | (8h) | O II |
| $\mathbf{B_{10}}$ | = | $- x_{4} \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}- \left(x_{4} - y_{4}\right) \, \mathbf{a}_{3}$ | = | $a y_{4} \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{y}}$ | (8h) | O II |
References
- H. Hoekstra and S. Siegel, Structural studies on Li$_{4}$UO$_{5}$ and Na$_{4}$UO$_{5}$, J. Inorg. Nucl. Chem. 26, 693–700 (1964), doi:10.1016/0022-1902(64)80311-0.
Found in
- D. J. W. IJdo, S. Akerboom, and A. Bontenbal, Crystal structure of $\alpha$- and $\beta$-Na$_{2}$U$_{2}$O$_{7}$: From Rietveld refinement using powder neutron diffraction data, J. Solid State Chem. 221, 1–4 (2015), doi:10.1016/j.jssc.2014.09.011.
First cited in
- N. Anderson, M. J. Mehl, H. Eckert, S. Divilov, X. Campilongo, S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 5. Submitted to Computational Materials Science (2026).
Geometry files
Prototype Generator
aflow --proto=A4B5C_tI20_87_h_ah_b --params=$a,c/a,x_{3},y_{3},x_{4},y_{4}$