Sulphohalite [Na$_{6}$ClF(SO$_{4}$)$_{2}$, $H5_{8}$] Structure: ABC6D8E2_cF72_225_a_b_e_f_c-001
| Prototype | ClFNa$_{6}$O$_{8}$S$_{2}$ |
| AFLOW prototype label | ABC6D8E2_cF72_225_a_b_e_f_c-001 |
| Strukturbericht designation | $H5_{8}$ |
| Mineral name | sulphohalite |
| ICSD | 52291 |
| Pearson symbol | cF72 |
| Space group number | 225 |
| Space group symbol | $Fm\overline{3}m$ |
| AFLOW prototype command |
aflow --proto=ABC6D8E2_cF72_225_a_b_e_f_c-001
--params=$a, \allowbreak x_{4}, \allowbreak x_{5}$ |
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (4a) | Cl I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}$ | (4b) | F I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+\frac{1}{4}a \,\mathbf{\hat{z}}$ | (8c) | S I |
| $\mathbf{B_{4}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}+\frac{3}{4}a \,\mathbf{\hat{z}}$ | (8c) | S I |
| $\mathbf{B_{5}}$ | = | $- x_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}+x_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}$ | (24e) | Na I |
| $\mathbf{B_{6}}$ | = | $x_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}- x_{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}$ | (24e) | Na I |
| $\mathbf{B_{7}}$ | = | $x_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}+x_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{y}}$ | (24e) | Na I |
| $\mathbf{B_{8}}$ | = | $- x_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}- x_{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{y}}$ | (24e) | Na I |
| $\mathbf{B_{9}}$ | = | $x_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}- x_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{z}}$ | (24e) | Na I |
| $\mathbf{B_{10}}$ | = | $- x_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}+x_{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{z}}$ | (24e) | Na I |
| $\mathbf{B_{11}}$ | = | $x_{5} \, \mathbf{a}_{1}+x_{5} \, \mathbf{a}_{2}+x_{5} \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+a x_{5} \,\mathbf{\hat{y}}+a x_{5} \,\mathbf{\hat{z}}$ | (32f) | O I |
| $\mathbf{B_{12}}$ | = | $x_{5} \, \mathbf{a}_{1}+x_{5} \, \mathbf{a}_{2}- 3 x_{5} \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}- a x_{5} \,\mathbf{\hat{y}}+a x_{5} \,\mathbf{\hat{z}}$ | (32f) | O I |
| $\mathbf{B_{13}}$ | = | $x_{5} \, \mathbf{a}_{1}- 3 x_{5} \, \mathbf{a}_{2}+x_{5} \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}+a x_{5} \,\mathbf{\hat{y}}- a x_{5} \,\mathbf{\hat{z}}$ | (32f) | O I |
| $\mathbf{B_{14}}$ | = | $- 3 x_{5} \, \mathbf{a}_{1}+x_{5} \, \mathbf{a}_{2}+x_{5} \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}- a x_{5} \,\mathbf{\hat{y}}- a x_{5} \,\mathbf{\hat{z}}$ | (32f) | O I |
| $\mathbf{B_{15}}$ | = | $- x_{5} \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}+3 x_{5} \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+a x_{5} \,\mathbf{\hat{y}}- a x_{5} \,\mathbf{\hat{z}}$ | (32f) | O I |
| $\mathbf{B_{16}}$ | = | $- x_{5} \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}- x_{5} \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}- a x_{5} \,\mathbf{\hat{y}}- a x_{5} \,\mathbf{\hat{z}}$ | (32f) | O I |
| $\mathbf{B_{17}}$ | = | $- x_{5} \, \mathbf{a}_{1}+3 x_{5} \, \mathbf{a}_{2}- x_{5} \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}- a x_{5} \,\mathbf{\hat{y}}+a x_{5} \,\mathbf{\hat{z}}$ | (32f) | O I |
| $\mathbf{B_{18}}$ | = | $3 x_{5} \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}- x_{5} \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}+a x_{5} \,\mathbf{\hat{y}}+a x_{5} \,\mathbf{\hat{z}}$ | (32f) | O I |
References
- A. Pabst, The Crystal Structure of Sulphohalite, Z. Kristallogr. 89, 514–517 (1934), doi:10.1524/zkri.1934.89.1.514.
Found in
- C. Gottfried and F. Schossberger, eds., Strukturbericht Band III 1933-1935 (Akademische Verlagsgesellschaft M. B. H., Leipzig, 1937).
Prototype Generator
aflow --proto=ABC6D8E2_cF72_225_a_b_e_f_c --params=$a,x_{4},x_{5}$