Approximate Cu$_{3}$(TeO$_{4}$)(SO$_{4}$)$\cdot$H$_{2}$O Structure: A3B2C9DE_oP64_62_cd_2c_5c2d_c_c-001
| Prototype | Cu$_{3}$H$_{4}$O$_{10}$STe |
| AFLOW prototype label | A3B2C9DE_oP64_62_cd_2c_5c2d_c_c-001 |
| ICSD | 135754 |
| Pearson symbol | oP64 |
| Space group number | 62 |
| Space group symbol | $Pnma$ |
| AFLOW prototype command |
aflow --proto=A3B2C9DE_oP64_62_cd_2c_5c2d_c_c-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak x_{1}, \allowbreak z_{1}, \allowbreak x_{2}, \allowbreak z_{2}, \allowbreak x_{3}, \allowbreak z_{3}, \allowbreak x_{4}, \allowbreak z_{4}, \allowbreak x_{5}, \allowbreak z_{5}, \allowbreak x_{6}, \allowbreak z_{6}, \allowbreak x_{7}, \allowbreak z_{7}, \allowbreak x_{8}, \allowbreak z_{8}, \allowbreak x_{9}, \allowbreak z_{9}, \allowbreak x_{10}, \allowbreak z_{10}, \allowbreak x_{11}, \allowbreak y_{11}, \allowbreak z_{11}, \allowbreak x_{12}, \allowbreak y_{12}, \allowbreak z_{12}, \allowbreak x_{13}, \allowbreak y_{13}, \allowbreak z_{13}$ |
- This is an approximation of the structure proposed by (Wang, 2021). In their work, the water molecule formed by the H-I, H-II and O-V atoms can have two slightly different positions, with the two possible oxygen positions only 0.42Å apart, and two of the possible 4 hydrogen sites only 0.08Å apart. These short distances cannot be distinguished computationally, and AFLOW has difficulty determining the correct label. We address this problem by moving these atoms from (8d) Wyckoff positions to (4c) Wyckoff positions, changing the $y$ coordinate of each from its given value to 1/4.
- The original structure can be found in the CIF provided by the ICSD.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $x_{1} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{1} \, \mathbf{a}_{3}$ | = | $a x_{1} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{1} \,\mathbf{\hat{z}}$ | (4c) | Cu I |
| $\mathbf{B_{2}}$ | = | $- \left(x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\left(z_{1} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{1} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}+c \left(z_{1} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | Cu I |
| $\mathbf{B_{3}}$ | = | $- x_{1} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{1} \, \mathbf{a}_{3}$ | = | $- a x_{1} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{1} \,\mathbf{\hat{z}}$ | (4c) | Cu I |
| $\mathbf{B_{4}}$ | = | $\left(x_{1} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- \left(z_{1} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{1} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c \left(z_{1} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | Cu I |
| $\mathbf{B_{5}}$ | = | $x_{2} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $a x_{2} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (4c) | H I |
| $\mathbf{B_{6}}$ | = | $- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\left(z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}+c \left(z_{2} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | H I |
| $\mathbf{B_{7}}$ | = | $- x_{2} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $- a x_{2} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{2} \,\mathbf{\hat{z}}$ | (4c) | H I |
| $\mathbf{B_{8}}$ | = | $\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- \left(z_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c \left(z_{2} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | H I |
| $\mathbf{B_{9}}$ | = | $x_{3} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (4c) | H II |
| $\mathbf{B_{10}}$ | = | $- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}+c \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | H II |
| $\mathbf{B_{11}}$ | = | $- x_{3} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (4c) | H II |
| $\mathbf{B_{12}}$ | = | $\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- \left(z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c \left(z_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | H II |
| $\mathbf{B_{13}}$ | = | $x_{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (4c) | O I |
| $\mathbf{B_{14}}$ | = | $- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\left(z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}+c \left(z_{4} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | O I |
| $\mathbf{B_{15}}$ | = | $- x_{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (4c) | O I |
| $\mathbf{B_{16}}$ | = | $\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- \left(z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c \left(z_{4} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | O I |
| $\mathbf{B_{17}}$ | = | $x_{5} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (4c) | O II |
| $\mathbf{B_{18}}$ | = | $- \left(x_{5} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\left(z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{5} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}+c \left(z_{5} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | O II |
| $\mathbf{B_{19}}$ | = | $- x_{5} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (4c) | O II |
| $\mathbf{B_{20}}$ | = | $\left(x_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- \left(z_{5} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c \left(z_{5} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | O II |
| $\mathbf{B_{21}}$ | = | $x_{6} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (4c) | O III |
| $\mathbf{B_{22}}$ | = | $- \left(x_{6} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\left(z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{6} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}+c \left(z_{6} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | O III |
| $\mathbf{B_{23}}$ | = | $- x_{6} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (4c) | O III |
| $\mathbf{B_{24}}$ | = | $\left(x_{6} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- \left(z_{6} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{6} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c \left(z_{6} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | O III |
| $\mathbf{B_{25}}$ | = | $x_{7} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{7} \, \mathbf{a}_{3}$ | = | $a x_{7} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ | (4c) | O IV |
| $\mathbf{B_{26}}$ | = | $- \left(x_{7} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\left(z_{7} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{7} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}+c \left(z_{7} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | O IV |
| $\mathbf{B_{27}}$ | = | $- x_{7} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{7} \, \mathbf{a}_{3}$ | = | $- a x_{7} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{7} \,\mathbf{\hat{z}}$ | (4c) | O IV |
| $\mathbf{B_{28}}$ | = | $\left(x_{7} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- \left(z_{7} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{7} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c \left(z_{7} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | O IV |
| $\mathbf{B_{29}}$ | = | $x_{8} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ | = | $a x_{8} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{8} \,\mathbf{\hat{z}}$ | (4c) | O V |
| $\mathbf{B_{30}}$ | = | $- \left(x_{8} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\left(z_{8} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{8} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}+c \left(z_{8} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | O V |
| $\mathbf{B_{31}}$ | = | $- x_{8} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{8} \, \mathbf{a}_{3}$ | = | $- a x_{8} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{8} \,\mathbf{\hat{z}}$ | (4c) | O V |
| $\mathbf{B_{32}}$ | = | $\left(x_{8} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- \left(z_{8} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{8} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c \left(z_{8} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | O V |
| $\mathbf{B_{33}}$ | = | $x_{9} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{9} \, \mathbf{a}_{3}$ | = | $a x_{9} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{9} \,\mathbf{\hat{z}}$ | (4c) | S I |
| $\mathbf{B_{34}}$ | = | $- \left(x_{9} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\left(z_{9} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{9} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}+c \left(z_{9} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | S I |
| $\mathbf{B_{35}}$ | = | $- x_{9} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{9} \, \mathbf{a}_{3}$ | = | $- a x_{9} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{9} \,\mathbf{\hat{z}}$ | (4c) | S I |
| $\mathbf{B_{36}}$ | = | $\left(x_{9} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- \left(z_{9} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{9} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c \left(z_{9} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | S I |
| $\mathbf{B_{37}}$ | = | $x_{10} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{10} \, \mathbf{a}_{3}$ | = | $a x_{10} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{10} \,\mathbf{\hat{z}}$ | (4c) | Te I |
| $\mathbf{B_{38}}$ | = | $- \left(x_{10} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\left(z_{10} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{10} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}+c \left(z_{10} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | Te I |
| $\mathbf{B_{39}}$ | = | $- x_{10} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{10} \, \mathbf{a}_{3}$ | = | $- a x_{10} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{10} \,\mathbf{\hat{z}}$ | (4c) | Te I |
| $\mathbf{B_{40}}$ | = | $\left(x_{10} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- \left(z_{10} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{10} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c \left(z_{10} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | Te I |
| $\mathbf{B_{41}}$ | = | $x_{11} \, \mathbf{a}_{1}+y_{11} \, \mathbf{a}_{2}+z_{11} \, \mathbf{a}_{3}$ | = | $a x_{11} \,\mathbf{\hat{x}}+b y_{11} \,\mathbf{\hat{y}}+c z_{11} \,\mathbf{\hat{z}}$ | (8d) | Cu II |
| $\mathbf{B_{42}}$ | = | $- \left(x_{11} - \frac{1}{2}\right) \, \mathbf{a}_{1}- y_{11} \, \mathbf{a}_{2}+\left(z_{11} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{11} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- b y_{11} \,\mathbf{\hat{y}}+c \left(z_{11} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | Cu II |
| $\mathbf{B_{43}}$ | = | $- x_{11} \, \mathbf{a}_{1}+\left(y_{11} + \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{11} \, \mathbf{a}_{3}$ | = | $- a x_{11} \,\mathbf{\hat{x}}+b \left(y_{11} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{11} \,\mathbf{\hat{z}}$ | (8d) | Cu II |
| $\mathbf{B_{44}}$ | = | $\left(x_{11} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{11} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{11} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{11} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{11} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- c \left(z_{11} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | Cu II |
| $\mathbf{B_{45}}$ | = | $- x_{11} \, \mathbf{a}_{1}- y_{11} \, \mathbf{a}_{2}- z_{11} \, \mathbf{a}_{3}$ | = | $- a x_{11} \,\mathbf{\hat{x}}- b y_{11} \,\mathbf{\hat{y}}- c z_{11} \,\mathbf{\hat{z}}$ | (8d) | Cu II |
| $\mathbf{B_{46}}$ | = | $\left(x_{11} + \frac{1}{2}\right) \, \mathbf{a}_{1}+y_{11} \, \mathbf{a}_{2}- \left(z_{11} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{11} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+b y_{11} \,\mathbf{\hat{y}}- c \left(z_{11} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | Cu II |
| $\mathbf{B_{47}}$ | = | $x_{11} \, \mathbf{a}_{1}- \left(y_{11} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{11} \, \mathbf{a}_{3}$ | = | $a x_{11} \,\mathbf{\hat{x}}- b \left(y_{11} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{11} \,\mathbf{\hat{z}}$ | (8d) | Cu II |
| $\mathbf{B_{48}}$ | = | $- \left(x_{11} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{11} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{11} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{11} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{11} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{11} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | Cu II |
| $\mathbf{B_{49}}$ | = | $x_{12} \, \mathbf{a}_{1}+y_{12} \, \mathbf{a}_{2}+z_{12} \, \mathbf{a}_{3}$ | = | $a x_{12} \,\mathbf{\hat{x}}+b y_{12} \,\mathbf{\hat{y}}+c z_{12} \,\mathbf{\hat{z}}$ | (8d) | O VI |
| $\mathbf{B_{50}}$ | = | $- \left(x_{12} - \frac{1}{2}\right) \, \mathbf{a}_{1}- y_{12} \, \mathbf{a}_{2}+\left(z_{12} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{12} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- b y_{12} \,\mathbf{\hat{y}}+c \left(z_{12} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | O VI |
| $\mathbf{B_{51}}$ | = | $- x_{12} \, \mathbf{a}_{1}+\left(y_{12} + \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{12} \, \mathbf{a}_{3}$ | = | $- a x_{12} \,\mathbf{\hat{x}}+b \left(y_{12} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{12} \,\mathbf{\hat{z}}$ | (8d) | O VI |
| $\mathbf{B_{52}}$ | = | $\left(x_{12} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{12} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{12} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{12} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{12} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- c \left(z_{12} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | O VI |
| $\mathbf{B_{53}}$ | = | $- x_{12} \, \mathbf{a}_{1}- y_{12} \, \mathbf{a}_{2}- z_{12} \, \mathbf{a}_{3}$ | = | $- a x_{12} \,\mathbf{\hat{x}}- b y_{12} \,\mathbf{\hat{y}}- c z_{12} \,\mathbf{\hat{z}}$ | (8d) | O VI |
| $\mathbf{B_{54}}$ | = | $\left(x_{12} + \frac{1}{2}\right) \, \mathbf{a}_{1}+y_{12} \, \mathbf{a}_{2}- \left(z_{12} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{12} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+b y_{12} \,\mathbf{\hat{y}}- c \left(z_{12} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | O VI |
| $\mathbf{B_{55}}$ | = | $x_{12} \, \mathbf{a}_{1}- \left(y_{12} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{12} \, \mathbf{a}_{3}$ | = | $a x_{12} \,\mathbf{\hat{x}}- b \left(y_{12} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{12} \,\mathbf{\hat{z}}$ | (8d) | O VI |
| $\mathbf{B_{56}}$ | = | $- \left(x_{12} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{12} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{12} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{12} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{12} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{12} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | O VI |
| $\mathbf{B_{57}}$ | = | $x_{13} \, \mathbf{a}_{1}+y_{13} \, \mathbf{a}_{2}+z_{13} \, \mathbf{a}_{3}$ | = | $a x_{13} \,\mathbf{\hat{x}}+b y_{13} \,\mathbf{\hat{y}}+c z_{13} \,\mathbf{\hat{z}}$ | (8d) | O VII |
| $\mathbf{B_{58}}$ | = | $- \left(x_{13} - \frac{1}{2}\right) \, \mathbf{a}_{1}- y_{13} \, \mathbf{a}_{2}+\left(z_{13} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{13} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- b y_{13} \,\mathbf{\hat{y}}+c \left(z_{13} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | O VII |
| $\mathbf{B_{59}}$ | = | $- x_{13} \, \mathbf{a}_{1}+\left(y_{13} + \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{13} \, \mathbf{a}_{3}$ | = | $- a x_{13} \,\mathbf{\hat{x}}+b \left(y_{13} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{13} \,\mathbf{\hat{z}}$ | (8d) | O VII |
| $\mathbf{B_{60}}$ | = | $\left(x_{13} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{13} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{13} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{13} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{13} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- c \left(z_{13} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | O VII |
| $\mathbf{B_{61}}$ | = | $- x_{13} \, \mathbf{a}_{1}- y_{13} \, \mathbf{a}_{2}- z_{13} \, \mathbf{a}_{3}$ | = | $- a x_{13} \,\mathbf{\hat{x}}- b y_{13} \,\mathbf{\hat{y}}- c z_{13} \,\mathbf{\hat{z}}$ | (8d) | O VII |
| $\mathbf{B_{62}}$ | = | $\left(x_{13} + \frac{1}{2}\right) \, \mathbf{a}_{1}+y_{13} \, \mathbf{a}_{2}- \left(z_{13} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{13} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+b y_{13} \,\mathbf{\hat{y}}- c \left(z_{13} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | O VII |
| $\mathbf{B_{63}}$ | = | $x_{13} \, \mathbf{a}_{1}- \left(y_{13} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{13} \, \mathbf{a}_{3}$ | = | $a x_{13} \,\mathbf{\hat{x}}- b \left(y_{13} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{13} \,\mathbf{\hat{z}}$ | (8d) | O VII |
| $\mathbf{B_{64}}$ | = | $- \left(x_{13} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{13} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{13} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{13} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{13} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{13} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | O VII |
References
- Z.-C. Wang, K. Thanabalasingam, J. P. Scheifers, A. Streeter, G. T. McCandless, J. Gaudet, C. M. Brown, C. U. Segre, J. Y. Chan, and F. Tafti, Antiferromagnetic Order and Spin-Canting Transition in the Corrugated Square Net Compound Cu$_{3}$(TeO$_{4}$)(SO$_{4}$)$\cdot$H$_{2}$O (2021), doi:10.1021/acs.inorgchem.1c01220.
Prototype Generator
aflow --proto=A3B2C9DE_oP64_62_cd_2c_5c2d_c_c --params=$a,b/a,c/a,x_{1},z_{1},x_{2},z_{2},x_{3},z_{3},x_{4},z_{4},x_{5},z_{5},x_{6},z_{6},x_{7},z_{7},x_{8},z_{8},x_{9},z_{9},x_{10},z_{10},x_{11},y_{11},z_{11},x_{12},y_{12},z_{12},x_{13},y_{13},z_{13}$