Zircon (ZrSiO$_{4}$, $S1_{1}$) Structure: A4BC_tI24_141_h_a_b-001
| Prototype | O$_{4}$SiZr |
| AFLOW prototype label | A4BC_tI24_141_h_a_b-001 |
| Strukturbericht designation | $S1_{1}$ |
| Mineral name | zircon |
| ICSD | 100239 |
| Pearson symbol | tI24 |
| Space group number | 141 |
| Space group symbol | $I4_1/amd$ |
| AFLOW prototype command |
aflow --proto=A4BC_tI24_141_h_a_b-001
--params=$a, \allowbreak c/a, \allowbreak y_{3}, \allowbreak z_{3}$ |
Other compounds with this structure
BiVO$_{4}$, CeSiO$_{4}$, CeVO$_{4}$, DyPO$_{4}$, ErPO$_{4}$, ErVO$_{4}$, HfSO$_{4}$, HoPO$_{4}$, HoVO$_{4}$, LuPO$_{4}$, LuVO$_{4}$, NdVO$_{4}$, PrVO$_{4}$, ScPO$_{4}$, ScVO$_{4}$, TbPO$_{4}$, TbVO$_{4}$, ThSiO$_{4}$, TmPO$_{4}$, TmVO$_{4}$, YPO$_{4}$, YVO$_{4}$, YbAsO$_{4}$, YbPO$_{4}$, YbVO$_{4}$
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- \frac{1}{2}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\frac{7}{8} \, \mathbf{a}_{1}+\frac{1}{8} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{y}}+\frac{1}{8}c \,\mathbf{\hat{z}}$ | (4a) | Si I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{8} \, \mathbf{a}_{1}+\frac{7}{8} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{4}a \,\mathbf{\hat{y}}+\frac{3}{8}c \,\mathbf{\hat{z}}$ | (4a) | Si I |
| $\mathbf{B_{3}}$ | = | $\frac{5}{8} \, \mathbf{a}_{1}+\frac{3}{8} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{y}}+\frac{3}{8}c \,\mathbf{\hat{z}}$ | (4b) | Zr I |
| $\mathbf{B_{4}}$ | = | $\frac{3}{8} \, \mathbf{a}_{1}+\frac{5}{8} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+\frac{1}{8}c \,\mathbf{\hat{z}}$ | (4b) | Zr I |
| $\mathbf{B_{5}}$ | = | $\left(y_{3} + z_{3}\right) \, \mathbf{a}_{1}+z_{3} \, \mathbf{a}_{2}+y_{3} \, \mathbf{a}_{3}$ | = | $a y_{3} \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (16h) | O I |
| $\mathbf{B_{6}}$ | = | $\left(- y_{3} + z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}+z_{3} \, \mathbf{a}_{2}- \left(y_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(y_{3} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (16h) | O I |
| $\mathbf{B_{7}}$ | = | $z_{3} \, \mathbf{a}_{1}+\left(- y_{3} + z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}- y_{3} \, \mathbf{a}_{3}$ | = | $- a \left(y_{3} - \frac{1}{4}\right) \,\mathbf{\hat{x}}- \frac{1}{4}a \,\mathbf{\hat{y}}+c \left(z_{3} + \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (16h) | O I |
| $\mathbf{B_{8}}$ | = | $z_{3} \, \mathbf{a}_{1}+\left(y_{3} + z_{3}\right) \, \mathbf{a}_{2}+\left(y_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(y_{3} + \frac{1}{4}\right) \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+c \left(z_{3} - \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (16h) | O I |
| $\mathbf{B_{9}}$ | = | $\left(y_{3} - z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}- z_{3} \, \mathbf{a}_{2}+\left(y_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(y_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (16h) | O I |
| $\mathbf{B_{10}}$ | = | $- \left(y_{3} + z_{3}\right) \, \mathbf{a}_{1}- z_{3} \, \mathbf{a}_{2}- y_{3} \, \mathbf{a}_{3}$ | = | $- a y_{3} \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (16h) | O I |
| $\mathbf{B_{11}}$ | = | $- z_{3} \, \mathbf{a}_{1}+\left(y_{3} - z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}+y_{3} \, \mathbf{a}_{3}$ | = | $a \left(y_{3} + \frac{1}{4}\right) \,\mathbf{\hat{x}}- \frac{1}{4}a \,\mathbf{\hat{y}}- c \left(z_{3} - \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (16h) | O I |
| $\mathbf{B_{12}}$ | = | $- z_{3} \, \mathbf{a}_{1}- \left(y_{3} + z_{3}\right) \, \mathbf{a}_{2}- \left(y_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(y_{3} - \frac{1}{4}\right) \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}- c \left(z_{3} + \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (16h) | O I |
References
- R. M. Hazen and L. W. Finger, Crystal structure and compressibility of zircon at high pressure, Am. Mineral. 64, 196–201 (1979).
Found in
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250 (2003).
Prototype Generator
aflow --proto=A4BC_tI24_141_h_a_b --params=$a,c/a,y_{3},z_{3}$