Disordered Calcined AlPO$_{4}$-11 Structure: AB2_oI120_74_h2j_aef2i3j-001
| Prototype | AlO$_{4}$P |
| AFLOW prototype label | AB2_oI120_74_h2j_aef2i3j-001 |
| ICSD | 63665 |
| CCDC | 1626746 |
| Pearson symbol | oI120 |
| Space group number | 74 |
| Space group symbol | $Imma$ |
| AFLOW prototype command |
aflow --proto=AB2_oI120_74_h2j_aef2i3j-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak z_{2}, \allowbreak x_{3}, \allowbreak y_{4}, \allowbreak z_{4}, \allowbreak x_{5}, \allowbreak z_{5}, \allowbreak x_{6}, \allowbreak z_{6}, \allowbreak x_{7}, \allowbreak y_{7}, \allowbreak z_{7}, \allowbreak x_{8}, \allowbreak y_{8}, \allowbreak z_{8}, \allowbreak x_{9}, \allowbreak y_{9}, \allowbreak z_{9}, \allowbreak x_{10}, \allowbreak y_{10}, \allowbreak z_{10}, \allowbreak x_{11}, \allowbreak y_{11}, \allowbreak z_{11}$ |
- Samples of AlPO$_{4}$-11 were calcined at 873K to remove impurities and then dehydrated at 573K. Data was collected at 295K.
- (Richardson, 1988) found an ordered structure, but also found a good fit to the data by assuming this disordered phase where the aluminum and phosphorous atoms are randomly distributed. We arbitrarily label these mixed Al/P sites as aluminum. This randomization changes the space group from polar $Ima2$ #46 to centrosymmetric $Imma$ #74.
- More information about AlPO$_{4}$ structures can be found on the SiO$_{2}$ and AlPO$_{4}$ page.
- (Richardson, 1988) give the data for this structure in the $Icmm$ setting of space group #74. We used AFLOW to transform it into the standard $Imma$ setting.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}- \frac{1}{2}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (4a) | O I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}b \,\mathbf{\hat{y}}$ | (4a) | O I |
| $\mathbf{B_{3}}$ | = | $\left(z_{2} + \frac{1}{4}\right) \, \mathbf{a}_{1}+z_{2} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (4e) | O II |
| $\mathbf{B_{4}}$ | = | $- \left(z_{2} - \frac{3}{4}\right) \, \mathbf{a}_{1}- z_{2} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{2} \,\mathbf{\hat{z}}$ | (4e) | O II |
| $\mathbf{B_{5}}$ | = | $x_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}$ | (8f) | O III |
| $\mathbf{B_{6}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}$ | (8f) | O III |
| $\mathbf{B_{7}}$ | = | $- x_{3} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}$ | (8f) | O III |
| $\mathbf{B_{8}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}$ | (8f) | O III |
| $\mathbf{B_{9}}$ | = | $\left(y_{4} + z_{4}\right) \, \mathbf{a}_{1}+z_{4} \, \mathbf{a}_{2}+y_{4} \, \mathbf{a}_{3}$ | = | $b y_{4} \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (8h) | Al I |
| $\mathbf{B_{10}}$ | = | $\left(- y_{4} + z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}+z_{4} \, \mathbf{a}_{2}- \left(y_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- b \left(y_{4} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (8h) | Al I |
| $\mathbf{B_{11}}$ | = | $\left(y_{4} - z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}- z_{4} \, \mathbf{a}_{2}+\left(y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $b \left(y_{4} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (8h) | Al I |
| $\mathbf{B_{12}}$ | = | $- \left(y_{4} + z_{4}\right) \, \mathbf{a}_{1}- z_{4} \, \mathbf{a}_{2}- y_{4} \, \mathbf{a}_{3}$ | = | $- b y_{4} \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (8h) | Al I |
| $\mathbf{B_{13}}$ | = | $\left(z_{5} + \frac{1}{4}\right) \, \mathbf{a}_{1}+\left(x_{5} + z_{5}\right) \, \mathbf{a}_{2}+\left(x_{5} + \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (8i) | O IV |
| $\mathbf{B_{14}}$ | = | $\left(z_{5} + \frac{1}{4}\right) \, \mathbf{a}_{1}- \left(x_{5} - z_{5}\right) \, \mathbf{a}_{2}- \left(x_{5} - \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (8i) | O IV |
| $\mathbf{B_{15}}$ | = | $- \left(z_{5} - \frac{3}{4}\right) \, \mathbf{a}_{1}- \left(x_{5} + z_{5}\right) \, \mathbf{a}_{2}- \left(x_{5} - \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (8i) | O IV |
| $\mathbf{B_{16}}$ | = | $- \left(z_{5} - \frac{3}{4}\right) \, \mathbf{a}_{1}+\left(x_{5} - z_{5}\right) \, \mathbf{a}_{2}+\left(x_{5} + \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (8i) | O IV |
| $\mathbf{B_{17}}$ | = | $\left(z_{6} + \frac{1}{4}\right) \, \mathbf{a}_{1}+\left(x_{6} + z_{6}\right) \, \mathbf{a}_{2}+\left(x_{6} + \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (8i) | O V |
| $\mathbf{B_{18}}$ | = | $\left(z_{6} + \frac{1}{4}\right) \, \mathbf{a}_{1}- \left(x_{6} - z_{6}\right) \, \mathbf{a}_{2}- \left(x_{6} - \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (8i) | O V |
| $\mathbf{B_{19}}$ | = | $- \left(z_{6} - \frac{3}{4}\right) \, \mathbf{a}_{1}- \left(x_{6} + z_{6}\right) \, \mathbf{a}_{2}- \left(x_{6} - \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (8i) | O V |
| $\mathbf{B_{20}}$ | = | $- \left(z_{6} - \frac{3}{4}\right) \, \mathbf{a}_{1}+\left(x_{6} - z_{6}\right) \, \mathbf{a}_{2}+\left(x_{6} + \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (8i) | O V |
| $\mathbf{B_{21}}$ | = | $\left(y_{7} + z_{7}\right) \, \mathbf{a}_{1}+\left(x_{7} + z_{7}\right) \, \mathbf{a}_{2}+\left(x_{7} + y_{7}\right) \, \mathbf{a}_{3}$ | = | $a x_{7} \,\mathbf{\hat{x}}+b y_{7} \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ | (16j) | Al II |
| $\mathbf{B_{22}}$ | = | $\left(- y_{7} + z_{7} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{7} - z_{7}\right) \, \mathbf{a}_{2}- \left(x_{7} + y_{7} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{7} \,\mathbf{\hat{x}}- b \left(y_{7} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ | (16j) | Al II |
| $\mathbf{B_{23}}$ | = | $\left(y_{7} - z_{7} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{7} + z_{7}\right) \, \mathbf{a}_{2}+\left(- x_{7} + y_{7} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{7} \,\mathbf{\hat{x}}+b \left(y_{7} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{7} \,\mathbf{\hat{z}}$ | (16j) | Al II |
| $\mathbf{B_{24}}$ | = | $- \left(y_{7} + z_{7}\right) \, \mathbf{a}_{1}+\left(x_{7} - z_{7}\right) \, \mathbf{a}_{2}+\left(x_{7} - y_{7}\right) \, \mathbf{a}_{3}$ | = | $a x_{7} \,\mathbf{\hat{x}}- b y_{7} \,\mathbf{\hat{y}}- c z_{7} \,\mathbf{\hat{z}}$ | (16j) | Al II |
| $\mathbf{B_{25}}$ | = | $- \left(y_{7} + z_{7}\right) \, \mathbf{a}_{1}- \left(x_{7} + z_{7}\right) \, \mathbf{a}_{2}- \left(x_{7} + y_{7}\right) \, \mathbf{a}_{3}$ | = | $- a x_{7} \,\mathbf{\hat{x}}- b y_{7} \,\mathbf{\hat{y}}- c z_{7} \,\mathbf{\hat{z}}$ | (16j) | Al II |
| $\mathbf{B_{26}}$ | = | $\left(y_{7} - z_{7} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{7} - z_{7}\right) \, \mathbf{a}_{2}+\left(x_{7} + y_{7} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{7} \,\mathbf{\hat{x}}+b \left(y_{7} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{7} \,\mathbf{\hat{z}}$ | (16j) | Al II |
| $\mathbf{B_{27}}$ | = | $\left(- y_{7} + z_{7} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{7} + z_{7}\right) \, \mathbf{a}_{2}+\left(x_{7} - y_{7} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{7} \,\mathbf{\hat{x}}- b \left(y_{7} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ | (16j) | Al II |
| $\mathbf{B_{28}}$ | = | $\left(y_{7} + z_{7}\right) \, \mathbf{a}_{1}- \left(x_{7} - z_{7}\right) \, \mathbf{a}_{2}- \left(x_{7} - y_{7}\right) \, \mathbf{a}_{3}$ | = | $- a x_{7} \,\mathbf{\hat{x}}+b y_{7} \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ | (16j) | Al II |
| $\mathbf{B_{29}}$ | = | $\left(y_{8} + z_{8}\right) \, \mathbf{a}_{1}+\left(x_{8} + z_{8}\right) \, \mathbf{a}_{2}+\left(x_{8} + y_{8}\right) \, \mathbf{a}_{3}$ | = | $a x_{8} \,\mathbf{\hat{x}}+b y_{8} \,\mathbf{\hat{y}}+c z_{8} \,\mathbf{\hat{z}}$ | (16j) | Al III |
| $\mathbf{B_{30}}$ | = | $\left(- y_{8} + z_{8} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{8} - z_{8}\right) \, \mathbf{a}_{2}- \left(x_{8} + y_{8} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{8} \,\mathbf{\hat{x}}- b \left(y_{8} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{8} \,\mathbf{\hat{z}}$ | (16j) | Al III |
| $\mathbf{B_{31}}$ | = | $\left(y_{8} - z_{8} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{8} + z_{8}\right) \, \mathbf{a}_{2}+\left(- x_{8} + y_{8} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{8} \,\mathbf{\hat{x}}+b \left(y_{8} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{8} \,\mathbf{\hat{z}}$ | (16j) | Al III |
| $\mathbf{B_{32}}$ | = | $- \left(y_{8} + z_{8}\right) \, \mathbf{a}_{1}+\left(x_{8} - z_{8}\right) \, \mathbf{a}_{2}+\left(x_{8} - y_{8}\right) \, \mathbf{a}_{3}$ | = | $a x_{8} \,\mathbf{\hat{x}}- b y_{8} \,\mathbf{\hat{y}}- c z_{8} \,\mathbf{\hat{z}}$ | (16j) | Al III |
| $\mathbf{B_{33}}$ | = | $- \left(y_{8} + z_{8}\right) \, \mathbf{a}_{1}- \left(x_{8} + z_{8}\right) \, \mathbf{a}_{2}- \left(x_{8} + y_{8}\right) \, \mathbf{a}_{3}$ | = | $- a x_{8} \,\mathbf{\hat{x}}- b y_{8} \,\mathbf{\hat{y}}- c z_{8} \,\mathbf{\hat{z}}$ | (16j) | Al III |
| $\mathbf{B_{34}}$ | = | $\left(y_{8} - z_{8} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{8} - z_{8}\right) \, \mathbf{a}_{2}+\left(x_{8} + y_{8} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{8} \,\mathbf{\hat{x}}+b \left(y_{8} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{8} \,\mathbf{\hat{z}}$ | (16j) | Al III |
| $\mathbf{B_{35}}$ | = | $\left(- y_{8} + z_{8} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{8} + z_{8}\right) \, \mathbf{a}_{2}+\left(x_{8} - y_{8} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{8} \,\mathbf{\hat{x}}- b \left(y_{8} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{8} \,\mathbf{\hat{z}}$ | (16j) | Al III |
| $\mathbf{B_{36}}$ | = | $\left(y_{8} + z_{8}\right) \, \mathbf{a}_{1}- \left(x_{8} - z_{8}\right) \, \mathbf{a}_{2}- \left(x_{8} - y_{8}\right) \, \mathbf{a}_{3}$ | = | $- a x_{8} \,\mathbf{\hat{x}}+b y_{8} \,\mathbf{\hat{y}}+c z_{8} \,\mathbf{\hat{z}}$ | (16j) | Al III |
| $\mathbf{B_{37}}$ | = | $\left(y_{9} + z_{9}\right) \, \mathbf{a}_{1}+\left(x_{9} + z_{9}\right) \, \mathbf{a}_{2}+\left(x_{9} + y_{9}\right) \, \mathbf{a}_{3}$ | = | $a x_{9} \,\mathbf{\hat{x}}+b y_{9} \,\mathbf{\hat{y}}+c z_{9} \,\mathbf{\hat{z}}$ | (16j) | O VI |
| $\mathbf{B_{38}}$ | = | $\left(- y_{9} + z_{9} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{9} - z_{9}\right) \, \mathbf{a}_{2}- \left(x_{9} + y_{9} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{9} \,\mathbf{\hat{x}}- b \left(y_{9} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{9} \,\mathbf{\hat{z}}$ | (16j) | O VI |
| $\mathbf{B_{39}}$ | = | $\left(y_{9} - z_{9} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{9} + z_{9}\right) \, \mathbf{a}_{2}+\left(- x_{9} + y_{9} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{9} \,\mathbf{\hat{x}}+b \left(y_{9} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{9} \,\mathbf{\hat{z}}$ | (16j) | O VI |
| $\mathbf{B_{40}}$ | = | $- \left(y_{9} + z_{9}\right) \, \mathbf{a}_{1}+\left(x_{9} - z_{9}\right) \, \mathbf{a}_{2}+\left(x_{9} - y_{9}\right) \, \mathbf{a}_{3}$ | = | $a x_{9} \,\mathbf{\hat{x}}- b y_{9} \,\mathbf{\hat{y}}- c z_{9} \,\mathbf{\hat{z}}$ | (16j) | O VI |
| $\mathbf{B_{41}}$ | = | $- \left(y_{9} + z_{9}\right) \, \mathbf{a}_{1}- \left(x_{9} + z_{9}\right) \, \mathbf{a}_{2}- \left(x_{9} + y_{9}\right) \, \mathbf{a}_{3}$ | = | $- a x_{9} \,\mathbf{\hat{x}}- b y_{9} \,\mathbf{\hat{y}}- c z_{9} \,\mathbf{\hat{z}}$ | (16j) | O VI |
| $\mathbf{B_{42}}$ | = | $\left(y_{9} - z_{9} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{9} - z_{9}\right) \, \mathbf{a}_{2}+\left(x_{9} + y_{9} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{9} \,\mathbf{\hat{x}}+b \left(y_{9} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{9} \,\mathbf{\hat{z}}$ | (16j) | O VI |
| $\mathbf{B_{43}}$ | = | $\left(- y_{9} + z_{9} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{9} + z_{9}\right) \, \mathbf{a}_{2}+\left(x_{9} - y_{9} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{9} \,\mathbf{\hat{x}}- b \left(y_{9} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{9} \,\mathbf{\hat{z}}$ | (16j) | O VI |
| $\mathbf{B_{44}}$ | = | $\left(y_{9} + z_{9}\right) \, \mathbf{a}_{1}- \left(x_{9} - z_{9}\right) \, \mathbf{a}_{2}- \left(x_{9} - y_{9}\right) \, \mathbf{a}_{3}$ | = | $- a x_{9} \,\mathbf{\hat{x}}+b y_{9} \,\mathbf{\hat{y}}+c z_{9} \,\mathbf{\hat{z}}$ | (16j) | O VI |
| $\mathbf{B_{45}}$ | = | $\left(y_{10} + z_{10}\right) \, \mathbf{a}_{1}+\left(x_{10} + z_{10}\right) \, \mathbf{a}_{2}+\left(x_{10} + y_{10}\right) \, \mathbf{a}_{3}$ | = | $a x_{10} \,\mathbf{\hat{x}}+b y_{10} \,\mathbf{\hat{y}}+c z_{10} \,\mathbf{\hat{z}}$ | (16j) | O VII |
| $\mathbf{B_{46}}$ | = | $\left(- y_{10} + z_{10} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{10} - z_{10}\right) \, \mathbf{a}_{2}- \left(x_{10} + y_{10} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{10} \,\mathbf{\hat{x}}- b \left(y_{10} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{10} \,\mathbf{\hat{z}}$ | (16j) | O VII |
| $\mathbf{B_{47}}$ | = | $\left(y_{10} - z_{10} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{10} + z_{10}\right) \, \mathbf{a}_{2}+\left(- x_{10} + y_{10} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{10} \,\mathbf{\hat{x}}+b \left(y_{10} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{10} \,\mathbf{\hat{z}}$ | (16j) | O VII |
| $\mathbf{B_{48}}$ | = | $- \left(y_{10} + z_{10}\right) \, \mathbf{a}_{1}+\left(x_{10} - z_{10}\right) \, \mathbf{a}_{2}+\left(x_{10} - y_{10}\right) \, \mathbf{a}_{3}$ | = | $a x_{10} \,\mathbf{\hat{x}}- b y_{10} \,\mathbf{\hat{y}}- c z_{10} \,\mathbf{\hat{z}}$ | (16j) | O VII |
| $\mathbf{B_{49}}$ | = | $- \left(y_{10} + z_{10}\right) \, \mathbf{a}_{1}- \left(x_{10} + z_{10}\right) \, \mathbf{a}_{2}- \left(x_{10} + y_{10}\right) \, \mathbf{a}_{3}$ | = | $- a x_{10} \,\mathbf{\hat{x}}- b y_{10} \,\mathbf{\hat{y}}- c z_{10} \,\mathbf{\hat{z}}$ | (16j) | O VII |
| $\mathbf{B_{50}}$ | = | $\left(y_{10} - z_{10} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{10} - z_{10}\right) \, \mathbf{a}_{2}+\left(x_{10} + y_{10} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{10} \,\mathbf{\hat{x}}+b \left(y_{10} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{10} \,\mathbf{\hat{z}}$ | (16j) | O VII |
| $\mathbf{B_{51}}$ | = | $\left(- y_{10} + z_{10} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{10} + z_{10}\right) \, \mathbf{a}_{2}+\left(x_{10} - y_{10} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{10} \,\mathbf{\hat{x}}- b \left(y_{10} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{10} \,\mathbf{\hat{z}}$ | (16j) | O VII |
| $\mathbf{B_{52}}$ | = | $\left(y_{10} + z_{10}\right) \, \mathbf{a}_{1}- \left(x_{10} - z_{10}\right) \, \mathbf{a}_{2}- \left(x_{10} - y_{10}\right) \, \mathbf{a}_{3}$ | = | $- a x_{10} \,\mathbf{\hat{x}}+b y_{10} \,\mathbf{\hat{y}}+c z_{10} \,\mathbf{\hat{z}}$ | (16j) | O VII |
| $\mathbf{B_{53}}$ | = | $\left(y_{11} + z_{11}\right) \, \mathbf{a}_{1}+\left(x_{11} + z_{11}\right) \, \mathbf{a}_{2}+\left(x_{11} + y_{11}\right) \, \mathbf{a}_{3}$ | = | $a x_{11} \,\mathbf{\hat{x}}+b y_{11} \,\mathbf{\hat{y}}+c z_{11} \,\mathbf{\hat{z}}$ | (16j) | O VIII |
| $\mathbf{B_{54}}$ | = | $\left(- y_{11} + z_{11} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{11} - z_{11}\right) \, \mathbf{a}_{2}- \left(x_{11} + y_{11} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{11} \,\mathbf{\hat{x}}- b \left(y_{11} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{11} \,\mathbf{\hat{z}}$ | (16j) | O VIII |
| $\mathbf{B_{55}}$ | = | $\left(y_{11} - z_{11} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{11} + z_{11}\right) \, \mathbf{a}_{2}+\left(- x_{11} + y_{11} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{11} \,\mathbf{\hat{x}}+b \left(y_{11} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{11} \,\mathbf{\hat{z}}$ | (16j) | O VIII |
| $\mathbf{B_{56}}$ | = | $- \left(y_{11} + z_{11}\right) \, \mathbf{a}_{1}+\left(x_{11} - z_{11}\right) \, \mathbf{a}_{2}+\left(x_{11} - y_{11}\right) \, \mathbf{a}_{3}$ | = | $a x_{11} \,\mathbf{\hat{x}}- b y_{11} \,\mathbf{\hat{y}}- c z_{11} \,\mathbf{\hat{z}}$ | (16j) | O VIII |
| $\mathbf{B_{57}}$ | = | $- \left(y_{11} + z_{11}\right) \, \mathbf{a}_{1}- \left(x_{11} + z_{11}\right) \, \mathbf{a}_{2}- \left(x_{11} + y_{11}\right) \, \mathbf{a}_{3}$ | = | $- a x_{11} \,\mathbf{\hat{x}}- b y_{11} \,\mathbf{\hat{y}}- c z_{11} \,\mathbf{\hat{z}}$ | (16j) | O VIII |
| $\mathbf{B_{58}}$ | = | $\left(y_{11} - z_{11} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{11} - z_{11}\right) \, \mathbf{a}_{2}+\left(x_{11} + y_{11} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{11} \,\mathbf{\hat{x}}+b \left(y_{11} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{11} \,\mathbf{\hat{z}}$ | (16j) | O VIII |
| $\mathbf{B_{59}}$ | = | $\left(- y_{11} + z_{11} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{11} + z_{11}\right) \, \mathbf{a}_{2}+\left(x_{11} - y_{11} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{11} \,\mathbf{\hat{x}}- b \left(y_{11} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{11} \,\mathbf{\hat{z}}$ | (16j) | O VIII |
| $\mathbf{B_{60}}$ | = | $\left(y_{11} + z_{11}\right) \, \mathbf{a}_{1}- \left(x_{11} - z_{11}\right) \, \mathbf{a}_{2}- \left(x_{11} - y_{11}\right) \, \mathbf{a}_{3}$ | = | $- a x_{11} \,\mathbf{\hat{x}}+b y_{11} \,\mathbf{\hat{y}}+c z_{11} \,\mathbf{\hat{z}}$ | (16j) | O VIII |
References
- J. R. Richardson, Jr., J. J. Pluth, and J. V. Smith, Rietveld profile analysis of calcined AlPO$_{4}$-11 using pulsed neutron powder diffraction, Acta Crystallographica B 44, 367–373 (1988), doi:10.1107/S0108768188003076.
Found in
- M. Fischer, Revisiting the Structure of Calcined and Hydrated AlPO-11 with DFT-Based Molecular Dynamics Simulations, ChemPhysChem 22, 2063–2077 (2021), doi:10.1002/cphc.202100486.
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=AB2_oI120_74_h2j_aef2i3j --params=$a,b/a,c/a,z_{2},x_{3},y_{4},z_{4},x_{5},z_{5},x_{6},z_{6},x_{7},y_{7},z_{7},x_{8},y_{8},z_{8},x_{9},y_{9},z_{9},x_{10},y_{10},z_{10},x_{11},y_{11},z_{11}$