Molecular Iodine ($A14$) Structure: A_oC8_64_f-003
| Prototype | I |
| AFLOW prototype label | A_oC8_64_f-003 |
| Strukturbericht designation | $A14$ |
| ICSD | 657497 |
| Pearson symbol | oC8 |
| Space group number | 64 |
| Space group symbol | $Cmce$ |
| AFLOW prototype command |
aflow --proto=A_oC8_64_f-003
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak y_{1}, \allowbreak z_{1}$ |
Other compounds with this structure
Br$_{2}$, Cl$_{2}$
- $\alpha$-gallium ($A11$), molecular iodine ($A14$), and black phosphorous ($A17$) all share the same AFLOW label, A_oC8_64_f. The structures are generated by the same symmetry operations with different sets of parameters (
--params) specified in their corresponding CIF files.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $- y_{1} \, \mathbf{a}_{1}+y_{1} \, \mathbf{a}_{2}+z_{1} \, \mathbf{a}_{3}$ | = | $b y_{1} \,\mathbf{\hat{y}}+c z_{1} \,\mathbf{\hat{z}}$ | (8f) | I I |
| $\mathbf{B_{2}}$ | = | $\left(y_{1} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{1} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{1} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- b y_{1} \,\mathbf{\hat{y}}+c \left(z_{1} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8f) | I I |
| $\mathbf{B_{3}}$ | = | $- \left(y_{1} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{1} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{1} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+b y_{1} \,\mathbf{\hat{y}}- c \left(z_{1} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8f) | I I |
| $\mathbf{B_{4}}$ | = | $y_{1} \, \mathbf{a}_{1}- y_{1} \, \mathbf{a}_{2}- z_{1} \, \mathbf{a}_{3}$ | = | $- b y_{1} \,\mathbf{\hat{y}}- c z_{1} \,\mathbf{\hat{z}}$ | (8f) | I I |
References
- C. Petrillo, O. Moze, and R. M. Ibberson, High resolution neutron powder diffraction investigation of the low temperature crystal structure of molecular iodine (I$_{2}$), Physica B 180, 639–641 (1992), doi:10.1016/0921-4526(92)90420-W.
Found in
- M. Winter, WebElements: the periodic table on the WWW (1993–2015). The University of Sheffield and WebElements Ltd.
Prototype Generator
aflow --proto=A_oC8_64_f --params=$a,b/a,c/a,y_{1},z_{1}$