Chabazite (Ca$_{1.4}$Sr$_{0.3}$Al$_{3.8}$Si$_{8.3}$O$_{24}\cdot$13H$_{2}$O, $S3_4$ (I)) Structure: A5B21C24D12_hR62_166_a2c_ehi_fg2h_i-001
| Prototype | Al$_{3.8}$Ca$_{1.4}$H$_{26}$O$_{37}$Si$_{8.3}$Sr$_{0.3}$ |
| AFLOW prototype label | A5B21C24D12_hR62_166_a2c_ehi_fg2h_i-001 |
| Strukturbericht designation | $S3_{4}$(I) |
| Mineral name | chabazite |
| ICSD | 32553 |
| CCDC | 1606019 |
| Pearson symbol | hR62 |
| Space group number | 166 |
| Space group symbol | $R\overline{3}m$ |
| AFLOW prototype command |
aflow --proto=A5B21C24D12_hR62_166_a2c_ehi_fg2h_i-001
--params=$a, \allowbreak c/a, \allowbreak x_{2}, \allowbreak x_{3}, \allowbreak x_{5}, \allowbreak x_{6}, \allowbreak x_{7}, \allowbreak z_{7}, \allowbreak x_{8}, \allowbreak z_{8}, \allowbreak x_{9}, \allowbreak z_{9}, \allowbreak x_{10}, \allowbreak y_{10}, \allowbreak z_{10}, \allowbreak x_{11}, \allowbreak y_{11}, \allowbreak z_{11}$ |
- The structure given here, from (Calligaris, 1982), has substantially the same Wyckoff positions as the structure designated $S3_{4}$ by (Gottfried, 1937). The largest change is the splitting of the calcium site from one stoichiometric (2c) site to three partially filled sites, one (1a) and two (2c).
- (Calligaris, 1982) did not give the exact positions of the water molecules, so we use the positions given by (Downs, 2003). However, this leaves us with only 7.7 water molecules per formula unit, rather than the 13 claimed by (Calligaris, 1982).
- Only the oxygen sites are fully occupied. For the remaining sites, according to (Downs, 2003),
- The (1a) site is 9.06% Ca and 1.94% Sr, with the remaining sites vacant.
- The first (2c) site is 43.65% Ca and 9.35% Sr.
- The second (2c) site is 19.76% Ca and 4.24% Sr.
- The (3e) H$_{2}$O site is only occupied by a water molecule 50% of the time.
- The (6h) H$_{2}$O site is only occupied 57% of the time.
- The (12h) H$_{2}$O site is only occupied 23% of the time.
- The remaining (12h) site is 69% Si and 31% Al.
- (Gottfried, 1937) gave chabazite the Strukturbericht designation $S3_{4}$. However, (Gottfried, 1940) designated catapleiite, Na$_{2}$ZrSi$_{3}$O$_{9}·2H$_{2}$O as Strukturbericht $S3_{4}$. We distinguish between the two cases by using $S3_{4}$(I) to designate chabazite and $S3_{4}$(II) to designate catapleiite.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{\sqrt{3}}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (1a) | Ca I |
| $\mathbf{B_{2}}$ | = | $x_{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}+x_{2} \, \mathbf{a}_{3}$ | = | $c x_{2} \,\mathbf{\hat{z}}$ | (2c) | Ca II |
| $\mathbf{B_{3}}$ | = | $- x_{2} \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}- x_{2} \, \mathbf{a}_{3}$ | = | $- c x_{2} \,\mathbf{\hat{z}}$ | (2c) | Ca II |
| $\mathbf{B_{4}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $c x_{3} \,\mathbf{\hat{z}}$ | (2c) | Ca III |
| $\mathbf{B_{5}}$ | = | $- x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ | = | $- c x_{3} \,\mathbf{\hat{z}}$ | (2c) | Ca III |
| $\mathbf{B_{6}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- \frac{1}{4}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{12}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}$ | (3e) | H I |
| $\mathbf{B_{7}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}$ | (3e) | H I |
| $\mathbf{B_{8}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{12}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}$ | (3e) | H I |
| $\mathbf{B_{9}}$ | = | $x_{5} \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a x_{5} \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a x_{5} \,\mathbf{\hat{y}}$ | (6f) | O I |
| $\mathbf{B_{10}}$ | = | $x_{5} \, \mathbf{a}_{2}- x_{5} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a x_{5} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{5} \,\mathbf{\hat{y}}$ | (6f) | O I |
| $\mathbf{B_{11}}$ | = | $- x_{5} \, \mathbf{a}_{1}+x_{5} \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}$ | (6f) | O I |
| $\mathbf{B_{12}}$ | = | $- x_{5} \, \mathbf{a}_{1}+x_{5} \, \mathbf{a}_{2}$ | = | $- \frac{1}{2}a x_{5} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{5} \,\mathbf{\hat{y}}$ | (6f) | O I |
| $\mathbf{B_{13}}$ | = | $- x_{5} \, \mathbf{a}_{2}+x_{5} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a x_{5} \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a x_{5} \,\mathbf{\hat{y}}$ | (6f) | O I |
| $\mathbf{B_{14}}$ | = | $x_{5} \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}$ | (6f) | O I |
| $\mathbf{B_{15}}$ | = | $x_{6} \, \mathbf{a}_{1}- x_{6} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \left(2 x_{6} - 1\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{12}a \left(6 x_{6} + 1\right) \,\mathbf{\hat{y}}+\frac{1}{6}c \,\mathbf{\hat{z}}$ | (6g) | O II |
| $\mathbf{B_{16}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+x_{6} \, \mathbf{a}_{2}- x_{6} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \left(2 x_{6} + 1\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{12}a \left(6 x_{6} - 1\right) \,\mathbf{\hat{y}}+\frac{1}{6}c \,\mathbf{\hat{z}}$ | (6g) | O II |
| $\mathbf{B_{17}}$ | = | $- x_{6} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+x_{6} \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{6}c \,\mathbf{\hat{z}}$ | (6g) | O II |
| $\mathbf{B_{18}}$ | = | $- x_{6} \, \mathbf{a}_{1}+x_{6} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- \frac{1}{4}a \left(2 x_{6} + 1\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{12}a \left(6 x_{6} - 1\right) \,\mathbf{\hat{y}}+\frac{1}{6}c \,\mathbf{\hat{z}}$ | (6g) | O II |
| $\mathbf{B_{19}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- x_{6} \, \mathbf{a}_{2}+x_{6} \, \mathbf{a}_{3}$ | = | $- \frac{1}{4}a \left(2 x_{6} - 1\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{12}a \left(6 x_{6} + 1\right) \,\mathbf{\hat{y}}+\frac{1}{6}c \,\mathbf{\hat{z}}$ | (6g) | O II |
| $\mathbf{B_{20}}$ | = | $x_{6} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}- x_{6} \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{6}c \,\mathbf{\hat{z}}$ | (6g) | O II |
| $\mathbf{B_{21}}$ | = | $x_{7} \, \mathbf{a}_{1}+x_{7} \, \mathbf{a}_{2}+z_{7} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{7} - z_{7}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{7} - z_{7}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(2 x_{7} + z_{7}\right) \,\mathbf{\hat{z}}$ | (6h) | H II |
| $\mathbf{B_{22}}$ | = | $z_{7} \, \mathbf{a}_{1}+x_{7} \, \mathbf{a}_{2}+x_{7} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{7} - z_{7}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{7} - z_{7}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(2 x_{7} + z_{7}\right) \,\mathbf{\hat{z}}$ | (6h) | H II |
| $\mathbf{B_{23}}$ | = | $x_{7} \, \mathbf{a}_{1}+z_{7} \, \mathbf{a}_{2}+x_{7} \, \mathbf{a}_{3}$ | = | $- \frac{1}{\sqrt{3}}a \left(x_{7} - z_{7}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(2 x_{7} + z_{7}\right) \,\mathbf{\hat{z}}$ | (6h) | H II |
| $\mathbf{B_{24}}$ | = | $- z_{7} \, \mathbf{a}_{1}- x_{7} \, \mathbf{a}_{2}- x_{7} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{7} - z_{7}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{7} - z_{7}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(2 x_{7} + z_{7}\right) \,\mathbf{\hat{z}}$ | (6h) | H II |
| $\mathbf{B_{25}}$ | = | $- x_{7} \, \mathbf{a}_{1}- x_{7} \, \mathbf{a}_{2}- z_{7} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{7} - z_{7}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{7} - z_{7}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(2 x_{7} + z_{7}\right) \,\mathbf{\hat{z}}$ | (6h) | H II |
| $\mathbf{B_{26}}$ | = | $- x_{7} \, \mathbf{a}_{1}- z_{7} \, \mathbf{a}_{2}- x_{7} \, \mathbf{a}_{3}$ | = | $\frac{1}{\sqrt{3}}a \left(x_{7} - z_{7}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(2 x_{7} + z_{7}\right) \,\mathbf{\hat{z}}$ | (6h) | H II |
| $\mathbf{B_{27}}$ | = | $x_{8} \, \mathbf{a}_{1}+x_{8} \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{8} - z_{8}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{8} - z_{8}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(2 x_{8} + z_{8}\right) \,\mathbf{\hat{z}}$ | (6h) | O III |
| $\mathbf{B_{28}}$ | = | $z_{8} \, \mathbf{a}_{1}+x_{8} \, \mathbf{a}_{2}+x_{8} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{8} - z_{8}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{8} - z_{8}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(2 x_{8} + z_{8}\right) \,\mathbf{\hat{z}}$ | (6h) | O III |
| $\mathbf{B_{29}}$ | = | $x_{8} \, \mathbf{a}_{1}+z_{8} \, \mathbf{a}_{2}+x_{8} \, \mathbf{a}_{3}$ | = | $- \frac{1}{\sqrt{3}}a \left(x_{8} - z_{8}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(2 x_{8} + z_{8}\right) \,\mathbf{\hat{z}}$ | (6h) | O III |
| $\mathbf{B_{30}}$ | = | $- z_{8} \, \mathbf{a}_{1}- x_{8} \, \mathbf{a}_{2}- x_{8} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{8} - z_{8}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{8} - z_{8}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(2 x_{8} + z_{8}\right) \,\mathbf{\hat{z}}$ | (6h) | O III |
| $\mathbf{B_{31}}$ | = | $- x_{8} \, \mathbf{a}_{1}- x_{8} \, \mathbf{a}_{2}- z_{8} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{8} - z_{8}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{8} - z_{8}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(2 x_{8} + z_{8}\right) \,\mathbf{\hat{z}}$ | (6h) | O III |
| $\mathbf{B_{32}}$ | = | $- x_{8} \, \mathbf{a}_{1}- z_{8} \, \mathbf{a}_{2}- x_{8} \, \mathbf{a}_{3}$ | = | $\frac{1}{\sqrt{3}}a \left(x_{8} - z_{8}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(2 x_{8} + z_{8}\right) \,\mathbf{\hat{z}}$ | (6h) | O III |
| $\mathbf{B_{33}}$ | = | $x_{9} \, \mathbf{a}_{1}+x_{9} \, \mathbf{a}_{2}+z_{9} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{9} - z_{9}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{9} - z_{9}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(2 x_{9} + z_{9}\right) \,\mathbf{\hat{z}}$ | (6h) | O IV |
| $\mathbf{B_{34}}$ | = | $z_{9} \, \mathbf{a}_{1}+x_{9} \, \mathbf{a}_{2}+x_{9} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{9} - z_{9}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{9} - z_{9}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(2 x_{9} + z_{9}\right) \,\mathbf{\hat{z}}$ | (6h) | O IV |
| $\mathbf{B_{35}}$ | = | $x_{9} \, \mathbf{a}_{1}+z_{9} \, \mathbf{a}_{2}+x_{9} \, \mathbf{a}_{3}$ | = | $- \frac{1}{\sqrt{3}}a \left(x_{9} - z_{9}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(2 x_{9} + z_{9}\right) \,\mathbf{\hat{z}}$ | (6h) | O IV |
| $\mathbf{B_{36}}$ | = | $- z_{9} \, \mathbf{a}_{1}- x_{9} \, \mathbf{a}_{2}- x_{9} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{9} - z_{9}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{9} - z_{9}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(2 x_{9} + z_{9}\right) \,\mathbf{\hat{z}}$ | (6h) | O IV |
| $\mathbf{B_{37}}$ | = | $- x_{9} \, \mathbf{a}_{1}- x_{9} \, \mathbf{a}_{2}- z_{9} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{9} - z_{9}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{9} - z_{9}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(2 x_{9} + z_{9}\right) \,\mathbf{\hat{z}}$ | (6h) | O IV |
| $\mathbf{B_{38}}$ | = | $- x_{9} \, \mathbf{a}_{1}- z_{9} \, \mathbf{a}_{2}- x_{9} \, \mathbf{a}_{3}$ | = | $\frac{1}{\sqrt{3}}a \left(x_{9} - z_{9}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(2 x_{9} + z_{9}\right) \,\mathbf{\hat{z}}$ | (6h) | O IV |
| $\mathbf{B_{39}}$ | = | $x_{10} \, \mathbf{a}_{1}+y_{10} \, \mathbf{a}_{2}+z_{10} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{10} - z_{10}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{10} - 2 y_{10} + z_{10}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{10} + y_{10} + z_{10}\right) \,\mathbf{\hat{z}}$ | (12i) | H III |
| $\mathbf{B_{40}}$ | = | $z_{10} \, \mathbf{a}_{1}+x_{10} \, \mathbf{a}_{2}+y_{10} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(y_{10} - z_{10}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(2 x_{10} - y_{10} - z_{10}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{10} + y_{10} + z_{10}\right) \,\mathbf{\hat{z}}$ | (12i) | H III |
| $\mathbf{B_{41}}$ | = | $y_{10} \, \mathbf{a}_{1}+z_{10} \, \mathbf{a}_{2}+x_{10} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{10} - y_{10}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{10} + y_{10} - 2 z_{10}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{10} + y_{10} + z_{10}\right) \,\mathbf{\hat{z}}$ | (12i) | H III |
| $\mathbf{B_{42}}$ | = | $- z_{10} \, \mathbf{a}_{1}- y_{10} \, \mathbf{a}_{2}- x_{10} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{10} - z_{10}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{10} - 2 y_{10} + z_{10}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{10} + y_{10} + z_{10}\right) \,\mathbf{\hat{z}}$ | (12i) | H III |
| $\mathbf{B_{43}}$ | = | $- y_{10} \, \mathbf{a}_{1}- x_{10} \, \mathbf{a}_{2}- z_{10} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(y_{10} - z_{10}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(2 x_{10} - y_{10} - z_{10}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{10} + y_{10} + z_{10}\right) \,\mathbf{\hat{z}}$ | (12i) | H III |
| $\mathbf{B_{44}}$ | = | $- x_{10} \, \mathbf{a}_{1}- z_{10} \, \mathbf{a}_{2}- y_{10} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{10} - y_{10}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{10} + y_{10} - 2 z_{10}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{10} + y_{10} + z_{10}\right) \,\mathbf{\hat{z}}$ | (12i) | H III |
| $\mathbf{B_{45}}$ | = | $- x_{10} \, \mathbf{a}_{1}- y_{10} \, \mathbf{a}_{2}- z_{10} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{10} - z_{10}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{10} - 2 y_{10} + z_{10}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{10} + y_{10} + z_{10}\right) \,\mathbf{\hat{z}}$ | (12i) | H III |
| $\mathbf{B_{46}}$ | = | $- z_{10} \, \mathbf{a}_{1}- x_{10} \, \mathbf{a}_{2}- y_{10} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(y_{10} - z_{10}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(2 x_{10} - y_{10} - z_{10}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{10} + y_{10} + z_{10}\right) \,\mathbf{\hat{z}}$ | (12i) | H III |
| $\mathbf{B_{47}}$ | = | $- y_{10} \, \mathbf{a}_{1}- z_{10} \, \mathbf{a}_{2}- x_{10} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{10} - y_{10}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{10} + y_{10} - 2 z_{10}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{10} + y_{10} + z_{10}\right) \,\mathbf{\hat{z}}$ | (12i) | H III |
| $\mathbf{B_{48}}$ | = | $z_{10} \, \mathbf{a}_{1}+y_{10} \, \mathbf{a}_{2}+x_{10} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{10} - z_{10}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{10} - 2 y_{10} + z_{10}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{10} + y_{10} + z_{10}\right) \,\mathbf{\hat{z}}$ | (12i) | H III |
| $\mathbf{B_{49}}$ | = | $y_{10} \, \mathbf{a}_{1}+x_{10} \, \mathbf{a}_{2}+z_{10} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(y_{10} - z_{10}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(2 x_{10} - y_{10} - z_{10}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{10} + y_{10} + z_{10}\right) \,\mathbf{\hat{z}}$ | (12i) | H III |
| $\mathbf{B_{50}}$ | = | $x_{10} \, \mathbf{a}_{1}+z_{10} \, \mathbf{a}_{2}+y_{10} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{10} - y_{10}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{10} + y_{10} - 2 z_{10}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{10} + y_{10} + z_{10}\right) \,\mathbf{\hat{z}}$ | (12i) | H III |
| $\mathbf{B_{51}}$ | = | $x_{11} \, \mathbf{a}_{1}+y_{11} \, \mathbf{a}_{2}+z_{11} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{11} - z_{11}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{11} - 2 y_{11} + z_{11}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{11} + y_{11} + z_{11}\right) \,\mathbf{\hat{z}}$ | (12i) | Si I |
| $\mathbf{B_{52}}$ | = | $z_{11} \, \mathbf{a}_{1}+x_{11} \, \mathbf{a}_{2}+y_{11} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(y_{11} - z_{11}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(2 x_{11} - y_{11} - z_{11}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{11} + y_{11} + z_{11}\right) \,\mathbf{\hat{z}}$ | (12i) | Si I |
| $\mathbf{B_{53}}$ | = | $y_{11} \, \mathbf{a}_{1}+z_{11} \, \mathbf{a}_{2}+x_{11} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{11} - y_{11}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{11} + y_{11} - 2 z_{11}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{11} + y_{11} + z_{11}\right) \,\mathbf{\hat{z}}$ | (12i) | Si I |
| $\mathbf{B_{54}}$ | = | $- z_{11} \, \mathbf{a}_{1}- y_{11} \, \mathbf{a}_{2}- x_{11} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{11} - z_{11}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{11} - 2 y_{11} + z_{11}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{11} + y_{11} + z_{11}\right) \,\mathbf{\hat{z}}$ | (12i) | Si I |
| $\mathbf{B_{55}}$ | = | $- y_{11} \, \mathbf{a}_{1}- x_{11} \, \mathbf{a}_{2}- z_{11} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(y_{11} - z_{11}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(2 x_{11} - y_{11} - z_{11}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{11} + y_{11} + z_{11}\right) \,\mathbf{\hat{z}}$ | (12i) | Si I |
| $\mathbf{B_{56}}$ | = | $- x_{11} \, \mathbf{a}_{1}- z_{11} \, \mathbf{a}_{2}- y_{11} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{11} - y_{11}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{11} + y_{11} - 2 z_{11}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{11} + y_{11} + z_{11}\right) \,\mathbf{\hat{z}}$ | (12i) | Si I |
| $\mathbf{B_{57}}$ | = | $- x_{11} \, \mathbf{a}_{1}- y_{11} \, \mathbf{a}_{2}- z_{11} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{11} - z_{11}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{11} - 2 y_{11} + z_{11}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{11} + y_{11} + z_{11}\right) \,\mathbf{\hat{z}}$ | (12i) | Si I |
| $\mathbf{B_{58}}$ | = | $- z_{11} \, \mathbf{a}_{1}- x_{11} \, \mathbf{a}_{2}- y_{11} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(y_{11} - z_{11}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(2 x_{11} - y_{11} - z_{11}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{11} + y_{11} + z_{11}\right) \,\mathbf{\hat{z}}$ | (12i) | Si I |
| $\mathbf{B_{59}}$ | = | $- y_{11} \, \mathbf{a}_{1}- z_{11} \, \mathbf{a}_{2}- x_{11} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{11} - y_{11}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{11} + y_{11} - 2 z_{11}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{11} + y_{11} + z_{11}\right) \,\mathbf{\hat{z}}$ | (12i) | Si I |
| $\mathbf{B_{60}}$ | = | $z_{11} \, \mathbf{a}_{1}+y_{11} \, \mathbf{a}_{2}+x_{11} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{11} - z_{11}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{11} - 2 y_{11} + z_{11}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{11} + y_{11} + z_{11}\right) \,\mathbf{\hat{z}}$ | (12i) | Si I |
| $\mathbf{B_{61}}$ | = | $y_{11} \, \mathbf{a}_{1}+x_{11} \, \mathbf{a}_{2}+z_{11} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(y_{11} - z_{11}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(2 x_{11} - y_{11} - z_{11}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{11} + y_{11} + z_{11}\right) \,\mathbf{\hat{z}}$ | (12i) | Si I |
| $\mathbf{B_{62}}$ | = | $x_{11} \, \mathbf{a}_{1}+z_{11} \, \mathbf{a}_{2}+y_{11} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{11} - y_{11}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{11} + y_{11} - 2 z_{11}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{11} + y_{11} + z_{11}\right) \,\mathbf{\hat{z}}$ | (12i) | Si I |
References
- M. Calligaris, G. Nardin, L. Randaccio, and P. C. Chiaramonti, Cation‐site location in a natural chabazite, Acta Crystallogr. Sect. B 38, 602–605 (1982), doi:10.1107/S0567740882003483.
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250 (2003).
- C. Gottfried and F. Schossberger, eds., Strukturbericht Band III 1933-1935 (Akademische Verlagsgesellschaft M. B. H., Leipzig, 1937).
- C. Gottfried, ed., Strukturbericht Band V 1937 (Akademische Verlagsgesellschaft M. B. H., Leipzig, 1940).
First cited in
- D. Hicks, M.J. Mehl, M. Esters, C. Oses, O. Levy, G.L.W. Hart, C. Toher, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 3, Comp. Mat. Sci. 199, 110450 (2021). (doi=10.1016/j.commatsci.2021.110450)
Geometry files
Prototype Generator
aflow --proto=A5B21C24D12_hR62_166_a2c_ehi_fg2h_i --params=$a,c/a,x_{2},x_{3},x_{5},x_{6},x_{7},z_{7},x_{8},z_{8},x_{9},z_{9},x_{10},y_{10},z_{10},x_{11},y_{11},z_{11}$