Staurolite (H$_{2}$Al$_{5}$Fe$_{2}$Si$_{2}$O$_{12}$) Structure: A5B2C2D10E2_mC84_12_acghj_bdi_2i_5j_j-001
| Prototype | Al$_{5}$Fe$_{2}$H$_{2}$O$_{12}$Si$_{2}$ |
| AFLOW prototype label | A5B2C2D10E2_mC84_12_acghj_bdi_2i_5j_j-001 |
| Mineral name | staurolite |
| ICSD | 22051 |
| Pearson symbol | mC84 |
| Space group number | 12 |
| Space group symbol | $C2/m$ |
| AFLOW prototype command |
aflow --proto=A5B2C2D10E2_mC84_12_acghj_bdi_2i_5j_j-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak \beta, \allowbreak y_{5}, \allowbreak y_{6}, \allowbreak x_{7}, \allowbreak z_{7}, \allowbreak x_{8}, \allowbreak z_{8}, \allowbreak x_{9}, \allowbreak z_{9}, \allowbreak x_{10}, \allowbreak y_{10}, \allowbreak z_{10}, \allowbreak x_{11}, \allowbreak y_{11}, \allowbreak z_{11}, \allowbreak x_{12}, \allowbreak y_{12}, \allowbreak z_{12}, \allowbreak x_{13}, \allowbreak y_{13}, \allowbreak z_{13}, \allowbreak x_{14}, \allowbreak y_{14}, \allowbreak z_{14}, \allowbreak x_{15}, \allowbreak y_{15}, \allowbreak z_{15}, \allowbreak x_{16}, \allowbreak y_{16}, \allowbreak z_{16}$ |
- The orthorhombic structure of staurolite determined by (Náray-Szabó, 1929) was given the Strukturbericht designation $S0_{4}$ by (Hermann, 1937). (Smith, 1968) showed that the structure is actually monoclinic with $\beta ≈ 90^\circ$. This paper also corrected the chemical composition of the mineral.
- The hydrogen positions are undetermined, but they part of a
complex distribution of OH ions,
and areprobably
associated with the atoms on the (4i) sites (Smith, 1968). We therefore label the (4i) sites as OH. - The metallic sites are actually somewhat disordered. (Smith, 1968) gives the composition of the various sites as:
- Al (2a) Al$_{0.67}$ Fe$_{0.33}$
- Fe (2b) Fe$_{0.68}$ Mn$_{0.32}$
- Al (2c) Al$_{0.67}$ Fe$_{0.33}$
- Fe (2d) Fe$_{0.68}$ Mn$_{0.32}$
- Al (4g) Al$_{0.95}$ Mg$_{0.05}$
- Al (4h) Al$_{0.95}$ Mg$_{0.05}$
- Fe (4i) Fe$_{0.64}$ Al$_{0.32}$ Ti$_{0.04}$
- Si (8j) Si$_{0.936}$ Al$_{0.064}$
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \cos{\beta} \,\mathbf{\hat{x}}+c \sin{\beta} \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | Al I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}$ | (2b) | Fe I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \cos{\beta} \,\mathbf{\hat{x}}+\frac{1}{2}c \sin{\beta} \,\mathbf{\hat{z}}$ | (2c) | Al II |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}\left(a + c \cos{\beta}\right) \,\mathbf{\hat{x}}+\frac{1}{2}c \sin{\beta} \,\mathbf{\hat{z}}$ | (2d) | Fe II |
| $\mathbf{B_{5}}$ | = | $- y_{5} \, \mathbf{a}_{1}+y_{5} \, \mathbf{a}_{2}$ | = | $b y_{5} \,\mathbf{\hat{y}}$ | (4g) | Al III |
| $\mathbf{B_{6}}$ | = | $y_{5} \, \mathbf{a}_{1}- y_{5} \, \mathbf{a}_{2}$ | = | $- b y_{5} \,\mathbf{\hat{y}}$ | (4g) | Al III |
| $\mathbf{B_{7}}$ | = | $- y_{6} \, \mathbf{a}_{1}+y_{6} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \cos{\beta} \,\mathbf{\hat{x}}+b y_{6} \,\mathbf{\hat{y}}+\frac{1}{2}c \sin{\beta} \,\mathbf{\hat{z}}$ | (4h) | Al IV |
| $\mathbf{B_{8}}$ | = | $y_{6} \, \mathbf{a}_{1}- y_{6} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \cos{\beta} \,\mathbf{\hat{x}}- b y_{6} \,\mathbf{\hat{y}}+\frac{1}{2}c \sin{\beta} \,\mathbf{\hat{z}}$ | (4h) | Al IV |
| $\mathbf{B_{9}}$ | = | $x_{7} \, \mathbf{a}_{1}+x_{7} \, \mathbf{a}_{2}+z_{7} \, \mathbf{a}_{3}$ | = | $\left(a x_{7} + c z_{7} \cos{\beta}\right) \,\mathbf{\hat{x}}+c z_{7} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | Fe III |
| $\mathbf{B_{10}}$ | = | $- x_{7} \, \mathbf{a}_{1}- x_{7} \, \mathbf{a}_{2}- z_{7} \, \mathbf{a}_{3}$ | = | $- \left(a x_{7} + c z_{7} \cos{\beta}\right) \,\mathbf{\hat{x}}- c z_{7} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | Fe III |
| $\mathbf{B_{11}}$ | = | $x_{8} \, \mathbf{a}_{1}+x_{8} \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ | = | $\left(a x_{8} + c z_{8} \cos{\beta}\right) \,\mathbf{\hat{x}}+c z_{8} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | H I |
| $\mathbf{B_{12}}$ | = | $- x_{8} \, \mathbf{a}_{1}- x_{8} \, \mathbf{a}_{2}- z_{8} \, \mathbf{a}_{3}$ | = | $- \left(a x_{8} + c z_{8} \cos{\beta}\right) \,\mathbf{\hat{x}}- c z_{8} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | H I |
| $\mathbf{B_{13}}$ | = | $x_{9} \, \mathbf{a}_{1}+x_{9} \, \mathbf{a}_{2}+z_{9} \, \mathbf{a}_{3}$ | = | $\left(a x_{9} + c z_{9} \cos{\beta}\right) \,\mathbf{\hat{x}}+c z_{9} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | H II |
| $\mathbf{B_{14}}$ | = | $- x_{9} \, \mathbf{a}_{1}- x_{9} \, \mathbf{a}_{2}- z_{9} \, \mathbf{a}_{3}$ | = | $- \left(a x_{9} + c z_{9} \cos{\beta}\right) \,\mathbf{\hat{x}}- c z_{9} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | H II |
| $\mathbf{B_{15}}$ | = | $\left(x_{10} - y_{10}\right) \, \mathbf{a}_{1}+\left(x_{10} + y_{10}\right) \, \mathbf{a}_{2}+z_{10} \, \mathbf{a}_{3}$ | = | $\left(a x_{10} + c z_{10} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{10} \,\mathbf{\hat{y}}+c z_{10} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | Al V |
| $\mathbf{B_{16}}$ | = | $- \left(x_{10} + y_{10}\right) \, \mathbf{a}_{1}- \left(x_{10} - y_{10}\right) \, \mathbf{a}_{2}- z_{10} \, \mathbf{a}_{3}$ | = | $- \left(a x_{10} + c z_{10} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{10} \,\mathbf{\hat{y}}- c z_{10} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | Al V |
| $\mathbf{B_{17}}$ | = | $- \left(x_{10} - y_{10}\right) \, \mathbf{a}_{1}- \left(x_{10} + y_{10}\right) \, \mathbf{a}_{2}- z_{10} \, \mathbf{a}_{3}$ | = | $- \left(a x_{10} + c z_{10} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{10} \,\mathbf{\hat{y}}- c z_{10} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | Al V |
| $\mathbf{B_{18}}$ | = | $\left(x_{10} + y_{10}\right) \, \mathbf{a}_{1}+\left(x_{10} - y_{10}\right) \, \mathbf{a}_{2}+z_{10} \, \mathbf{a}_{3}$ | = | $\left(a x_{10} + c z_{10} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{10} \,\mathbf{\hat{y}}+c z_{10} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | Al V |
| $\mathbf{B_{19}}$ | = | $\left(x_{11} - y_{11}\right) \, \mathbf{a}_{1}+\left(x_{11} + y_{11}\right) \, \mathbf{a}_{2}+z_{11} \, \mathbf{a}_{3}$ | = | $\left(a x_{11} + c z_{11} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{11} \,\mathbf{\hat{y}}+c z_{11} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | O I |
| $\mathbf{B_{20}}$ | = | $- \left(x_{11} + y_{11}\right) \, \mathbf{a}_{1}- \left(x_{11} - y_{11}\right) \, \mathbf{a}_{2}- z_{11} \, \mathbf{a}_{3}$ | = | $- \left(a x_{11} + c z_{11} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{11} \,\mathbf{\hat{y}}- c z_{11} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | O I |
| $\mathbf{B_{21}}$ | = | $- \left(x_{11} - y_{11}\right) \, \mathbf{a}_{1}- \left(x_{11} + y_{11}\right) \, \mathbf{a}_{2}- z_{11} \, \mathbf{a}_{3}$ | = | $- \left(a x_{11} + c z_{11} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{11} \,\mathbf{\hat{y}}- c z_{11} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | O I |
| $\mathbf{B_{22}}$ | = | $\left(x_{11} + y_{11}\right) \, \mathbf{a}_{1}+\left(x_{11} - y_{11}\right) \, \mathbf{a}_{2}+z_{11} \, \mathbf{a}_{3}$ | = | $\left(a x_{11} + c z_{11} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{11} \,\mathbf{\hat{y}}+c z_{11} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | O I |
| $\mathbf{B_{23}}$ | = | $\left(x_{12} - y_{12}\right) \, \mathbf{a}_{1}+\left(x_{12} + y_{12}\right) \, \mathbf{a}_{2}+z_{12} \, \mathbf{a}_{3}$ | = | $\left(a x_{12} + c z_{12} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{12} \,\mathbf{\hat{y}}+c z_{12} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | O II |
| $\mathbf{B_{24}}$ | = | $- \left(x_{12} + y_{12}\right) \, \mathbf{a}_{1}- \left(x_{12} - y_{12}\right) \, \mathbf{a}_{2}- z_{12} \, \mathbf{a}_{3}$ | = | $- \left(a x_{12} + c z_{12} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{12} \,\mathbf{\hat{y}}- c z_{12} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | O II |
| $\mathbf{B_{25}}$ | = | $- \left(x_{12} - y_{12}\right) \, \mathbf{a}_{1}- \left(x_{12} + y_{12}\right) \, \mathbf{a}_{2}- z_{12} \, \mathbf{a}_{3}$ | = | $- \left(a x_{12} + c z_{12} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{12} \,\mathbf{\hat{y}}- c z_{12} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | O II |
| $\mathbf{B_{26}}$ | = | $\left(x_{12} + y_{12}\right) \, \mathbf{a}_{1}+\left(x_{12} - y_{12}\right) \, \mathbf{a}_{2}+z_{12} \, \mathbf{a}_{3}$ | = | $\left(a x_{12} + c z_{12} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{12} \,\mathbf{\hat{y}}+c z_{12} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | O II |
| $\mathbf{B_{27}}$ | = | $\left(x_{13} - y_{13}\right) \, \mathbf{a}_{1}+\left(x_{13} + y_{13}\right) \, \mathbf{a}_{2}+z_{13} \, \mathbf{a}_{3}$ | = | $\left(a x_{13} + c z_{13} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{13} \,\mathbf{\hat{y}}+c z_{13} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | O III |
| $\mathbf{B_{28}}$ | = | $- \left(x_{13} + y_{13}\right) \, \mathbf{a}_{1}- \left(x_{13} - y_{13}\right) \, \mathbf{a}_{2}- z_{13} \, \mathbf{a}_{3}$ | = | $- \left(a x_{13} + c z_{13} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{13} \,\mathbf{\hat{y}}- c z_{13} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | O III |
| $\mathbf{B_{29}}$ | = | $- \left(x_{13} - y_{13}\right) \, \mathbf{a}_{1}- \left(x_{13} + y_{13}\right) \, \mathbf{a}_{2}- z_{13} \, \mathbf{a}_{3}$ | = | $- \left(a x_{13} + c z_{13} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{13} \,\mathbf{\hat{y}}- c z_{13} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | O III |
| $\mathbf{B_{30}}$ | = | $\left(x_{13} + y_{13}\right) \, \mathbf{a}_{1}+\left(x_{13} - y_{13}\right) \, \mathbf{a}_{2}+z_{13} \, \mathbf{a}_{3}$ | = | $\left(a x_{13} + c z_{13} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{13} \,\mathbf{\hat{y}}+c z_{13} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | O III |
| $\mathbf{B_{31}}$ | = | $\left(x_{14} - y_{14}\right) \, \mathbf{a}_{1}+\left(x_{14} + y_{14}\right) \, \mathbf{a}_{2}+z_{14} \, \mathbf{a}_{3}$ | = | $\left(a x_{14} + c z_{14} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{14} \,\mathbf{\hat{y}}+c z_{14} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | O IV |
| $\mathbf{B_{32}}$ | = | $- \left(x_{14} + y_{14}\right) \, \mathbf{a}_{1}- \left(x_{14} - y_{14}\right) \, \mathbf{a}_{2}- z_{14} \, \mathbf{a}_{3}$ | = | $- \left(a x_{14} + c z_{14} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{14} \,\mathbf{\hat{y}}- c z_{14} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | O IV |
| $\mathbf{B_{33}}$ | = | $- \left(x_{14} - y_{14}\right) \, \mathbf{a}_{1}- \left(x_{14} + y_{14}\right) \, \mathbf{a}_{2}- z_{14} \, \mathbf{a}_{3}$ | = | $- \left(a x_{14} + c z_{14} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{14} \,\mathbf{\hat{y}}- c z_{14} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | O IV |
| $\mathbf{B_{34}}$ | = | $\left(x_{14} + y_{14}\right) \, \mathbf{a}_{1}+\left(x_{14} - y_{14}\right) \, \mathbf{a}_{2}+z_{14} \, \mathbf{a}_{3}$ | = | $\left(a x_{14} + c z_{14} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{14} \,\mathbf{\hat{y}}+c z_{14} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | O IV |
| $\mathbf{B_{35}}$ | = | $\left(x_{15} - y_{15}\right) \, \mathbf{a}_{1}+\left(x_{15} + y_{15}\right) \, \mathbf{a}_{2}+z_{15} \, \mathbf{a}_{3}$ | = | $\left(a x_{15} + c z_{15} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{15} \,\mathbf{\hat{y}}+c z_{15} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | O V |
| $\mathbf{B_{36}}$ | = | $- \left(x_{15} + y_{15}\right) \, \mathbf{a}_{1}- \left(x_{15} - y_{15}\right) \, \mathbf{a}_{2}- z_{15} \, \mathbf{a}_{3}$ | = | $- \left(a x_{15} + c z_{15} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{15} \,\mathbf{\hat{y}}- c z_{15} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | O V |
| $\mathbf{B_{37}}$ | = | $- \left(x_{15} - y_{15}\right) \, \mathbf{a}_{1}- \left(x_{15} + y_{15}\right) \, \mathbf{a}_{2}- z_{15} \, \mathbf{a}_{3}$ | = | $- \left(a x_{15} + c z_{15} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{15} \,\mathbf{\hat{y}}- c z_{15} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | O V |
| $\mathbf{B_{38}}$ | = | $\left(x_{15} + y_{15}\right) \, \mathbf{a}_{1}+\left(x_{15} - y_{15}\right) \, \mathbf{a}_{2}+z_{15} \, \mathbf{a}_{3}$ | = | $\left(a x_{15} + c z_{15} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{15} \,\mathbf{\hat{y}}+c z_{15} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | O V |
| $\mathbf{B_{39}}$ | = | $\left(x_{16} - y_{16}\right) \, \mathbf{a}_{1}+\left(x_{16} + y_{16}\right) \, \mathbf{a}_{2}+z_{16} \, \mathbf{a}_{3}$ | = | $\left(a x_{16} + c z_{16} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{16} \,\mathbf{\hat{y}}+c z_{16} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | Si I |
| $\mathbf{B_{40}}$ | = | $- \left(x_{16} + y_{16}\right) \, \mathbf{a}_{1}- \left(x_{16} - y_{16}\right) \, \mathbf{a}_{2}- z_{16} \, \mathbf{a}_{3}$ | = | $- \left(a x_{16} + c z_{16} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{16} \,\mathbf{\hat{y}}- c z_{16} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | Si I |
| $\mathbf{B_{41}}$ | = | $- \left(x_{16} - y_{16}\right) \, \mathbf{a}_{1}- \left(x_{16} + y_{16}\right) \, \mathbf{a}_{2}- z_{16} \, \mathbf{a}_{3}$ | = | $- \left(a x_{16} + c z_{16} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{16} \,\mathbf{\hat{y}}- c z_{16} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | Si I |
| $\mathbf{B_{42}}$ | = | $\left(x_{16} + y_{16}\right) \, \mathbf{a}_{1}+\left(x_{16} - y_{16}\right) \, \mathbf{a}_{2}+z_{16} \, \mathbf{a}_{3}$ | = | $\left(a x_{16} + c z_{16} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{16} \,\mathbf{\hat{y}}+c z_{16} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | Si I |
References
- J. V. Smith, The crystal structure of staurolite, Am. Mineral. 53, 1139–1155 (1968).
- C. Hermann, O. Lohrmann, and H. Philipp, eds., Strukturbericht Band II 1928-1932 (Akademische Verlagsgesellschaft M. B. H., Leipzig, 1937).
- S. Náray-Szabó, The structure of staurolite, Z. Krystallogr. 71, 103–116 (1929), doi:10.1524/zkri.1929.71.1.103.
- J. D. H. Donnay and G. Donnay, The staurolite story, TMPM Tschermaks Min. Petr. Mitt. 31, 1–15 (1983), doi:10.1007/BF01084757.
Prototype Generator
aflow --proto=A5B2C2D10E2_mC84_12_acghj_bdi_2i_5j_j --params=$a,b/a,c/a,\beta,y_{5},y_{6},x_{7},z_{7},x_{8},z_{8},x_{9},z_{9},x_{10},y_{10},z_{10},x_{11},y_{11},z_{11},x_{12},y_{12},z_{12},x_{13},y_{13},z_{13},x_{14},y_{14},z_{14},x_{15},y_{15},z_{15},x_{16},y_{16},z_{16}$