Dy$_{6}$Fe$_{16}$O Structure: A6B16C_cI46_229_e_ch_a-001
| Prototype | Dy$_{6}$Fe$_{16}$O |
| AFLOW prototype label | A6B16C_cI46_229_e_ch_a-001 |
| ICSD | 9639 |
| Pearson symbol | cI46 |
| Space group number | 229 |
| Space group symbol | $Im\overline{3}m$ |
| AFLOW prototype command |
aflow --proto=A6B16C_cI46_229_e_ch_a-001
--params=$a, \allowbreak x_{3}, \allowbreak y_{4}$ |
Other compounds with this structure
Ba$_{6}$Na$_{16}$N, Ca$_{6}$Ag$_{16}$N, Dy$_{6}$Fe$_{16}$O, Dy$_{6}$Fe$_{16}$O, Er$_{6}$Fe$_{16}$O, Gd$_{6}$Fe$_{16}$O, Ho$_{6}$Fe$_{16}$O, Tb$_{6}$Fe$_{16}$O, Y$_{6}$Fe$_{16}$O
- This is a body-centered cubic structure with vacancies on the octahedral sites adjacent to the oxygen atoms.
- The (2a) site is often only partially occupied, e.g., Ca$_{6}$Ag$_{16}$N was originally thought to be Ag$_{8}$Ca$_{3}$ (Calvert, 1964), but there is some nitrogen present on the (2a) site. (Villars, 2004)
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- \frac{1}{2}a \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | O I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+\frac{1}{4}a \,\mathbf{\hat{z}}$ | (8c) | Fe I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}- \frac{1}{4}a \,\mathbf{\hat{z}}$ | (8c) | Fe I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}- \frac{1}{4}a \,\mathbf{\hat{y}}+\frac{1}{4}a \,\mathbf{\hat{z}}$ | (8c) | Fe I |
| $\mathbf{B_{5}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}$ | = | $- \frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+\frac{1}{4}a \,\mathbf{\hat{z}}$ | (8c) | Fe I |
| $\mathbf{B_{6}}$ | = | $x_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}$ | (12e) | Dy I |
| $\mathbf{B_{7}}$ | = | $- x_{3} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}$ | (12e) | Dy I |
| $\mathbf{B_{8}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{y}}$ | (12e) | Dy I |
| $\mathbf{B_{9}}$ | = | $- x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{y}}$ | (12e) | Dy I |
| $\mathbf{B_{10}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}$ | = | $a x_{3} \,\mathbf{\hat{z}}$ | (12e) | Dy I |
| $\mathbf{B_{11}}$ | = | $- x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}$ | = | $- a x_{3} \,\mathbf{\hat{z}}$ | (12e) | Dy I |
| $\mathbf{B_{12}}$ | = | $2 y_{4} \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}+y_{4} \, \mathbf{a}_{3}$ | = | $a y_{4} \,\mathbf{\hat{y}}+a y_{4} \,\mathbf{\hat{z}}$ | (24h) | Fe II |
| $\mathbf{B_{13}}$ | = | $y_{4} \, \mathbf{a}_{2}- y_{4} \, \mathbf{a}_{3}$ | = | $- a y_{4} \,\mathbf{\hat{y}}+a y_{4} \,\mathbf{\hat{z}}$ | (24h) | Fe II |
| $\mathbf{B_{14}}$ | = | $- y_{4} \, \mathbf{a}_{2}+y_{4} \, \mathbf{a}_{3}$ | = | $a y_{4} \,\mathbf{\hat{y}}- a y_{4} \,\mathbf{\hat{z}}$ | (24h) | Fe II |
| $\mathbf{B_{15}}$ | = | $- 2 y_{4} \, \mathbf{a}_{1}- y_{4} \, \mathbf{a}_{2}- y_{4} \, \mathbf{a}_{3}$ | = | $- a y_{4} \,\mathbf{\hat{y}}- a y_{4} \,\mathbf{\hat{z}}$ | (24h) | Fe II |
| $\mathbf{B_{16}}$ | = | $y_{4} \, \mathbf{a}_{1}+2 y_{4} \, \mathbf{a}_{2}+y_{4} \, \mathbf{a}_{3}$ | = | $a y_{4} \,\mathbf{\hat{x}}+a y_{4} \,\mathbf{\hat{z}}$ | (24h) | Fe II |
| $\mathbf{B_{17}}$ | = | $- y_{4} \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{3}$ | = | $a y_{4} \,\mathbf{\hat{x}}- a y_{4} \,\mathbf{\hat{z}}$ | (24h) | Fe II |
| $\mathbf{B_{18}}$ | = | $y_{4} \, \mathbf{a}_{1}- y_{4} \, \mathbf{a}_{3}$ | = | $- a y_{4} \,\mathbf{\hat{x}}+a y_{4} \,\mathbf{\hat{z}}$ | (24h) | Fe II |
| $\mathbf{B_{19}}$ | = | $- y_{4} \, \mathbf{a}_{1}- 2 y_{4} \, \mathbf{a}_{2}- y_{4} \, \mathbf{a}_{3}$ | = | $- a y_{4} \,\mathbf{\hat{x}}- a y_{4} \,\mathbf{\hat{z}}$ | (24h) | Fe II |
| $\mathbf{B_{20}}$ | = | $y_{4} \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}+2 y_{4} \, \mathbf{a}_{3}$ | = | $a y_{4} \,\mathbf{\hat{x}}+a y_{4} \,\mathbf{\hat{y}}$ | (24h) | Fe II |
| $\mathbf{B_{21}}$ | = | $y_{4} \, \mathbf{a}_{1}- y_{4} \, \mathbf{a}_{2}$ | = | $- a y_{4} \,\mathbf{\hat{x}}+a y_{4} \,\mathbf{\hat{y}}$ | (24h) | Fe II |
| $\mathbf{B_{22}}$ | = | $- y_{4} \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}$ | = | $a y_{4} \,\mathbf{\hat{x}}- a y_{4} \,\mathbf{\hat{y}}$ | (24h) | Fe II |
| $\mathbf{B_{23}}$ | = | $- y_{4} \, \mathbf{a}_{1}- y_{4} \, \mathbf{a}_{2}- 2 y_{4} \, \mathbf{a}_{3}$ | = | $- a y_{4} \,\mathbf{\hat{x}}- a y_{4} \,\mathbf{\hat{y}}$ | (24h) | Fe II |
References
- M. P. Dariel and M. R. Pickus, Structural and magnetic study of some oxygen stabilized rare-earth-iron intermetallic compounds, J. Less-Common Met. 50, 125–137 (1976), doi:10.1016/0022-5088(76)90259-9.
- L. D. Calvert and C. Rand, The crystal structure of Ag$_{8}$Ca$_{3}$, Acta Cryst. 17, 1175–1176 (1964), doi:10.1107/S0365110X64003024.
Found in
- P. Villars and K. Cenzual, eds., Structure Types. Part1: Space Groups (230) Ia-3d – (219) F43-c} (Springer-Verlag, Berlin Heidelberg, 2004), chap. Dy$_{6}$Fe$_{16$O, doi:10.1007/10920459_60.
Prototype Generator
aflow --proto=A6B16C_cI46_229_e_ch_a --params=$a,x_{3},y_{4}$