α-Na$_{2}$U$_{2}$O$_{7}$ Structure: A2B7C2_mP44_14_ace_7e_2e-001
| Prototype | Na$_{2}$O$_{7}$U$_{2}$ |
| AFLOW prototype label | A2B7C2_mP44_14_ace_7e_2e-001 |
| ICSD | 193199 |
| CCDC | 1702019 |
| Pearson symbol | mP44 |
| Space group number | 14 |
| Space group symbol | $P2_1/c$ |
| AFLOW prototype command |
aflow --proto=A2B7C2_mP44_14_ace_7e_2e-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak \beta, \allowbreak x_{3}, \allowbreak y_{3}, \allowbreak z_{3}, \allowbreak x_{4}, \allowbreak y_{4}, \allowbreak z_{4}, \allowbreak x_{5}, \allowbreak y_{5}, \allowbreak z_{5}, \allowbreak x_{6}, \allowbreak y_{6}, \allowbreak z_{6}, \allowbreak x_{7}, \allowbreak y_{7}, \allowbreak z_{7}, \allowbreak x_{8}, \allowbreak y_{8}, \allowbreak z_{8}, \allowbreak x_{9}, \allowbreak y_{9}, \allowbreak z_{9}, \allowbreak x_{10}, \allowbreak y_{10}, \allowbreak z_{10}, \allowbreak x_{11}, \allowbreak y_{11}, \allowbreak z_{11}, \allowbreak x_{12}, \allowbreak y_{12}, \allowbreak z_{12}$ |
- (IJdo, 2015) found Na$_{2}$U$_{2}$O$_{7}$ in two forms:
- The low temperature $\alpha$–Na$_{2}$U$_{2}$O$_{7}$ (this structure), and
- The high-temperature $\beta$–Na$_{2}$U$_{2}$O$_{7}$ phase.
- The data for $\alpha$–Na$_{2}$U$_{2}$O$_{7}$ was taken at 293K, and the data for $\beta$–Na$_{2}$U$_{2}$O$_{7}$ was taken at 773K. The exact transition temperature was not determined.
- (IJdo, 2015) presented the structural information for $\alpha$–Na$_{2}$U$_{2}$O$_{7}$ in the $P2_{1}/a$ setting of space group #14. We used AFLOW to transform it to the standard $P2_{1}/c$ setting. This involves a considerable reordering of the primitive vectors.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \cos{\beta} \,\mathbf{\hat{x}}+c \sin{\beta} \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | Na I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \cos{\beta} \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}+\frac{1}{2}c \sin{\beta} \,\mathbf{\hat{z}}$ | (2a) | Na I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \cos{\beta} \,\mathbf{\hat{x}}+\frac{1}{2}c \sin{\beta} \,\mathbf{\hat{z}}$ | (2c) | Na II |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}b \,\mathbf{\hat{y}}$ | (2c) | Na II |
| $\mathbf{B_{5}}$ | = | $x_{3} \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\left(a x_{3} + c z_{3} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{3} \,\mathbf{\hat{y}}+c z_{3} \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | Na III |
| $\mathbf{B_{6}}$ | = | $- x_{3} \, \mathbf{a}_{1}+\left(y_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \left(a x_{3} + c \left(z_{3} - \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}+b \left(y_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c \left(z_{3} - \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | Na III |
| $\mathbf{B_{7}}$ | = | $- x_{3} \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $- \left(a x_{3} + c z_{3} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{3} \,\mathbf{\hat{y}}- c z_{3} \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | Na III |
| $\mathbf{B_{8}}$ | = | $x_{3} \, \mathbf{a}_{1}- \left(y_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\left(a x_{3} + c \left(z_{3} + \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}- b \left(y_{3} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{3} + \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | Na III |
| $\mathbf{B_{9}}$ | = | $x_{4} \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $\left(a x_{4} + c z_{4} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{4} \,\mathbf{\hat{y}}+c z_{4} \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | O I |
| $\mathbf{B_{10}}$ | = | $- x_{4} \, \mathbf{a}_{1}+\left(y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \left(a x_{4} + c \left(z_{4} - \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}+b \left(y_{4} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c \left(z_{4} - \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | O I |
| $\mathbf{B_{11}}$ | = | $- x_{4} \, \mathbf{a}_{1}- y_{4} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $- \left(a x_{4} + c z_{4} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{4} \,\mathbf{\hat{y}}- c z_{4} \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | O I |
| $\mathbf{B_{12}}$ | = | $x_{4} \, \mathbf{a}_{1}- \left(y_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\left(a x_{4} + c \left(z_{4} + \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}- b \left(y_{4} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{4} + \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | O I |
| $\mathbf{B_{13}}$ | = | $x_{5} \, \mathbf{a}_{1}+y_{5} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $\left(a x_{5} + c z_{5} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{5} \,\mathbf{\hat{y}}+c z_{5} \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | O II |
| $\mathbf{B_{14}}$ | = | $- x_{5} \, \mathbf{a}_{1}+\left(y_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{5} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \left(a x_{5} + c \left(z_{5} - \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}+b \left(y_{5} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c \left(z_{5} - \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | O II |
| $\mathbf{B_{15}}$ | = | $- x_{5} \, \mathbf{a}_{1}- y_{5} \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $- \left(a x_{5} + c z_{5} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{5} \,\mathbf{\hat{y}}- c z_{5} \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | O II |
| $\mathbf{B_{16}}$ | = | $x_{5} \, \mathbf{a}_{1}- \left(y_{5} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\left(a x_{5} + c \left(z_{5} + \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}- b \left(y_{5} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{5} + \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | O II |
| $\mathbf{B_{17}}$ | = | $x_{6} \, \mathbf{a}_{1}+y_{6} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $\left(a x_{6} + c z_{6} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{6} \,\mathbf{\hat{y}}+c z_{6} \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | O III |
| $\mathbf{B_{18}}$ | = | $- x_{6} \, \mathbf{a}_{1}+\left(y_{6} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{6} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \left(a x_{6} + c \left(z_{6} - \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}+b \left(y_{6} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c \left(z_{6} - \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | O III |
| $\mathbf{B_{19}}$ | = | $- x_{6} \, \mathbf{a}_{1}- y_{6} \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $- \left(a x_{6} + c z_{6} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{6} \,\mathbf{\hat{y}}- c z_{6} \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | O III |
| $\mathbf{B_{20}}$ | = | $x_{6} \, \mathbf{a}_{1}- \left(y_{6} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\left(a x_{6} + c \left(z_{6} + \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}- b \left(y_{6} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{6} + \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | O III |
| $\mathbf{B_{21}}$ | = | $x_{7} \, \mathbf{a}_{1}+y_{7} \, \mathbf{a}_{2}+z_{7} \, \mathbf{a}_{3}$ | = | $\left(a x_{7} + c z_{7} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{7} \,\mathbf{\hat{y}}+c z_{7} \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | O IV |
| $\mathbf{B_{22}}$ | = | $- x_{7} \, \mathbf{a}_{1}+\left(y_{7} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{7} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \left(a x_{7} + c \left(z_{7} - \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}+b \left(y_{7} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c \left(z_{7} - \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | O IV |
| $\mathbf{B_{23}}$ | = | $- x_{7} \, \mathbf{a}_{1}- y_{7} \, \mathbf{a}_{2}- z_{7} \, \mathbf{a}_{3}$ | = | $- \left(a x_{7} + c z_{7} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{7} \,\mathbf{\hat{y}}- c z_{7} \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | O IV |
| $\mathbf{B_{24}}$ | = | $x_{7} \, \mathbf{a}_{1}- \left(y_{7} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{7} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\left(a x_{7} + c \left(z_{7} + \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}- b \left(y_{7} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{7} + \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | O IV |
| $\mathbf{B_{25}}$ | = | $x_{8} \, \mathbf{a}_{1}+y_{8} \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ | = | $\left(a x_{8} + c z_{8} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{8} \,\mathbf{\hat{y}}+c z_{8} \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | O V |
| $\mathbf{B_{26}}$ | = | $- x_{8} \, \mathbf{a}_{1}+\left(y_{8} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{8} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \left(a x_{8} + c \left(z_{8} - \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}+b \left(y_{8} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c \left(z_{8} - \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | O V |
| $\mathbf{B_{27}}$ | = | $- x_{8} \, \mathbf{a}_{1}- y_{8} \, \mathbf{a}_{2}- z_{8} \, \mathbf{a}_{3}$ | = | $- \left(a x_{8} + c z_{8} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{8} \,\mathbf{\hat{y}}- c z_{8} \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | O V |
| $\mathbf{B_{28}}$ | = | $x_{8} \, \mathbf{a}_{1}- \left(y_{8} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{8} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\left(a x_{8} + c \left(z_{8} + \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}- b \left(y_{8} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{8} + \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | O V |
| $\mathbf{B_{29}}$ | = | $x_{9} \, \mathbf{a}_{1}+y_{9} \, \mathbf{a}_{2}+z_{9} \, \mathbf{a}_{3}$ | = | $\left(a x_{9} + c z_{9} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{9} \,\mathbf{\hat{y}}+c z_{9} \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | O VI |
| $\mathbf{B_{30}}$ | = | $- x_{9} \, \mathbf{a}_{1}+\left(y_{9} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{9} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \left(a x_{9} + c \left(z_{9} - \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}+b \left(y_{9} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c \left(z_{9} - \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | O VI |
| $\mathbf{B_{31}}$ | = | $- x_{9} \, \mathbf{a}_{1}- y_{9} \, \mathbf{a}_{2}- z_{9} \, \mathbf{a}_{3}$ | = | $- \left(a x_{9} + c z_{9} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{9} \,\mathbf{\hat{y}}- c z_{9} \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | O VI |
| $\mathbf{B_{32}}$ | = | $x_{9} \, \mathbf{a}_{1}- \left(y_{9} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{9} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\left(a x_{9} + c \left(z_{9} + \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}- b \left(y_{9} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{9} + \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | O VI |
| $\mathbf{B_{33}}$ | = | $x_{10} \, \mathbf{a}_{1}+y_{10} \, \mathbf{a}_{2}+z_{10} \, \mathbf{a}_{3}$ | = | $\left(a x_{10} + c z_{10} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{10} \,\mathbf{\hat{y}}+c z_{10} \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | O VII |
| $\mathbf{B_{34}}$ | = | $- x_{10} \, \mathbf{a}_{1}+\left(y_{10} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{10} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \left(a x_{10} + c \left(z_{10} - \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}+b \left(y_{10} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c \left(z_{10} - \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | O VII |
| $\mathbf{B_{35}}$ | = | $- x_{10} \, \mathbf{a}_{1}- y_{10} \, \mathbf{a}_{2}- z_{10} \, \mathbf{a}_{3}$ | = | $- \left(a x_{10} + c z_{10} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{10} \,\mathbf{\hat{y}}- c z_{10} \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | O VII |
| $\mathbf{B_{36}}$ | = | $x_{10} \, \mathbf{a}_{1}- \left(y_{10} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{10} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\left(a x_{10} + c \left(z_{10} + \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}- b \left(y_{10} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{10} + \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | O VII |
| $\mathbf{B_{37}}$ | = | $x_{11} \, \mathbf{a}_{1}+y_{11} \, \mathbf{a}_{2}+z_{11} \, \mathbf{a}_{3}$ | = | $\left(a x_{11} + c z_{11} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{11} \,\mathbf{\hat{y}}+c z_{11} \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | U I |
| $\mathbf{B_{38}}$ | = | $- x_{11} \, \mathbf{a}_{1}+\left(y_{11} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{11} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \left(a x_{11} + c \left(z_{11} - \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}+b \left(y_{11} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c \left(z_{11} - \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | U I |
| $\mathbf{B_{39}}$ | = | $- x_{11} \, \mathbf{a}_{1}- y_{11} \, \mathbf{a}_{2}- z_{11} \, \mathbf{a}_{3}$ | = | $- \left(a x_{11} + c z_{11} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{11} \,\mathbf{\hat{y}}- c z_{11} \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | U I |
| $\mathbf{B_{40}}$ | = | $x_{11} \, \mathbf{a}_{1}- \left(y_{11} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{11} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\left(a x_{11} + c \left(z_{11} + \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}- b \left(y_{11} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{11} + \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | U I |
| $\mathbf{B_{41}}$ | = | $x_{12} \, \mathbf{a}_{1}+y_{12} \, \mathbf{a}_{2}+z_{12} \, \mathbf{a}_{3}$ | = | $\left(a x_{12} + c z_{12} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{12} \,\mathbf{\hat{y}}+c z_{12} \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | U II |
| $\mathbf{B_{42}}$ | = | $- x_{12} \, \mathbf{a}_{1}+\left(y_{12} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{12} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \left(a x_{12} + c \left(z_{12} - \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}+b \left(y_{12} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c \left(z_{12} - \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | U II |
| $\mathbf{B_{43}}$ | = | $- x_{12} \, \mathbf{a}_{1}- y_{12} \, \mathbf{a}_{2}- z_{12} \, \mathbf{a}_{3}$ | = | $- \left(a x_{12} + c z_{12} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{12} \,\mathbf{\hat{y}}- c z_{12} \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | U II |
| $\mathbf{B_{44}}$ | = | $x_{12} \, \mathbf{a}_{1}- \left(y_{12} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{12} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\left(a x_{12} + c \left(z_{12} + \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}- b \left(y_{12} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{12} + \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | U II |
References
- D. J. W. IJdo, S. Akerboom, and A. Bontenbal, Crystal structure of α- and β-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=A2B7C2_mP44_14_ace_7e_2e --params=$a,b/a,c/a,\beta,x_{3},y_{3},z_{3},x_{4},y_{4},z_{4},x_{5},y_{5},z_{5},x_{6},y_{6},z_{6},x_{7},y_{7},z_{7},x_{8},y_{8},z_{8},x_{9},y_{9},z_{9},x_{10},y_{10},z_{10},x_{11},y_{11},z_{11},x_{12},y_{12},z_{12}$