Na$_{2}$CaSiO$_{4}$ ($S6_{6}$) Structure: AB2C4D_cP32_198_a_2a_ab_a-001
| Prototype | CaNa$_{2}$O$_{4}$Si |
| AFLOW prototype label | AB2C4D_cP32_198_a_2a_ab_a-001 |
| Strukturbericht designation | $S6_{6}$ |
| ICSD | 24235 |
| CCDC | 1600281 |
| Pearson symbol | cP32 |
| Space group number | 198 |
| Space group symbol | $P2_13$ |
| AFLOW prototype command |
aflow --proto=AB2C4D_cP32_198_a_2a_ab_a-001
--params=$a, \allowbreak x_{1}, \allowbreak x_{2}, \allowbreak x_{3}, \allowbreak x_{4}, \allowbreak x_{5}, \allowbreak x_{6}, \allowbreak y_{6}, \allowbreak z_{6}$ |
Other compounds with this structure
K$_{3}$CrO$_{4}$, Li$_{2}$SrSi$_{4}$
- Substitution of small fractions of rare earth elements onto the Ca site can produce photoluminescence.
- This is the crystal structure found by (Barth, 1932). The coordinates on p. 159 of (Hermann, 1937) are incorrect, as they do not properly transform Barth and Posnjak's coordinates in degrees to fractional coordinates. See (Hermann, 1937) 557-8 for the correct coordinates.
- (Dollase, 1991) found that the SiO$_{4}$ tetrahedra were orientationally disordered, and that the resulting Na$_{2}$Ca(SiO$_{4}$) structure took on the Heusler ($L1_{2}$) structure.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&a \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $x_{1} \, \mathbf{a}_{1}+x_{1} \, \mathbf{a}_{2}+x_{1} \, \mathbf{a}_{3}$ | = | $a x_{1} \,\mathbf{\hat{x}}+a x_{1} \,\mathbf{\hat{y}}+a x_{1} \,\mathbf{\hat{z}}$ | (4a) | Ca I |
| $\mathbf{B_{2}}$ | = | $- \left(x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{1} \, \mathbf{a}_{2}+\left(x_{1} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{1} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{1} \,\mathbf{\hat{y}}+a \left(x_{1} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4a) | Ca I |
| $\mathbf{B_{3}}$ | = | $- x_{1} \, \mathbf{a}_{1}+\left(x_{1} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{1} \,\mathbf{\hat{x}}+a \left(x_{1} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{1} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4a) | Ca I |
| $\mathbf{B_{4}}$ | = | $\left(x_{1} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{2}- x_{1} \, \mathbf{a}_{3}$ | = | $a \left(x_{1} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{1} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a x_{1} \,\mathbf{\hat{z}}$ | (4a) | Ca I |
| $\mathbf{B_{5}}$ | = | $x_{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}+x_{2} \, \mathbf{a}_{3}$ | = | $a x_{2} \,\mathbf{\hat{x}}+a x_{2} \,\mathbf{\hat{y}}+a x_{2} \,\mathbf{\hat{z}}$ | (4a) | Na I |
| $\mathbf{B_{6}}$ | = | $- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}+\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{2} \,\mathbf{\hat{y}}+a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4a) | Na I |
| $\mathbf{B_{7}}$ | = | $- x_{2} \, \mathbf{a}_{1}+\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{2} \,\mathbf{\hat{x}}+a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4a) | Na I |
| $\mathbf{B_{8}}$ | = | $\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{2}- x_{2} \, \mathbf{a}_{3}$ | = | $a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a x_{2} \,\mathbf{\hat{z}}$ | (4a) | Na I |
| $\mathbf{B_{9}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}+a x_{3} \,\mathbf{\hat{y}}+a x_{3} \,\mathbf{\hat{z}}$ | (4a) | Na II |
| $\mathbf{B_{10}}$ | = | $- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}+\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{3} \,\mathbf{\hat{y}}+a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4a) | Na II |
| $\mathbf{B_{11}}$ | = | $- x_{3} \, \mathbf{a}_{1}+\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}+a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4a) | Na II |
| $\mathbf{B_{12}}$ | = | $\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ | = | $a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a x_{3} \,\mathbf{\hat{z}}$ | (4a) | Na II |
| $\mathbf{B_{13}}$ | = | $x_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}+x_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{y}}+a x_{4} \,\mathbf{\hat{z}}$ | (4a) | O I |
| $\mathbf{B_{14}}$ | = | $- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}+\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{y}}+a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4a) | O I |
| $\mathbf{B_{15}}$ | = | $- x_{4} \, \mathbf{a}_{1}+\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}+a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4a) | O I |
| $\mathbf{B_{16}}$ | = | $\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}- x_{4} \, \mathbf{a}_{3}$ | = | $a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a x_{4} \,\mathbf{\hat{z}}$ | (4a) | O I |
| $\mathbf{B_{17}}$ | = | $x_{5} \, \mathbf{a}_{1}+x_{5} \, \mathbf{a}_{2}+x_{5} \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+a x_{5} \,\mathbf{\hat{y}}+a x_{5} \,\mathbf{\hat{z}}$ | (4a) | Si I |
| $\mathbf{B_{18}}$ | = | $- \left(x_{5} - \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}+\left(x_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{5} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{5} \,\mathbf{\hat{y}}+a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4a) | Si I |
| $\mathbf{B_{19}}$ | = | $- x_{5} \, \mathbf{a}_{1}+\left(x_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{5} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}+a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{5} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4a) | Si I |
| $\mathbf{B_{20}}$ | = | $\left(x_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{5} - \frac{1}{2}\right) \, \mathbf{a}_{2}- x_{5} \, \mathbf{a}_{3}$ | = | $a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{5} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a x_{5} \,\mathbf{\hat{z}}$ | (4a) | Si I |
| $\mathbf{B_{21}}$ | = | $x_{6} \, \mathbf{a}_{1}+y_{6} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}+a y_{6} \,\mathbf{\hat{y}}+a z_{6} \,\mathbf{\hat{z}}$ | (12b) | O II |
| $\mathbf{B_{22}}$ | = | $- \left(x_{6} - \frac{1}{2}\right) \, \mathbf{a}_{1}- y_{6} \, \mathbf{a}_{2}+\left(z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{6} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a y_{6} \,\mathbf{\hat{y}}+a \left(z_{6} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (12b) | O II |
| $\mathbf{B_{23}}$ | = | $- x_{6} \, \mathbf{a}_{1}+\left(y_{6} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{6} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}+a \left(y_{6} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(z_{6} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (12b) | O II |
| $\mathbf{B_{24}}$ | = | $\left(x_{6} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{6} - \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $a \left(x_{6} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(y_{6} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a z_{6} \,\mathbf{\hat{z}}$ | (12b) | O II |
| $\mathbf{B_{25}}$ | = | $z_{6} \, \mathbf{a}_{1}+x_{6} \, \mathbf{a}_{2}+y_{6} \, \mathbf{a}_{3}$ | = | $a z_{6} \,\mathbf{\hat{x}}+a x_{6} \,\mathbf{\hat{y}}+a y_{6} \,\mathbf{\hat{z}}$ | (12b) | O II |
| $\mathbf{B_{26}}$ | = | $\left(z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{6} - \frac{1}{2}\right) \, \mathbf{a}_{2}- y_{6} \, \mathbf{a}_{3}$ | = | $a \left(z_{6} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{6} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a y_{6} \,\mathbf{\hat{z}}$ | (12b) | O II |
| $\mathbf{B_{27}}$ | = | $- \left(z_{6} - \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{6} \, \mathbf{a}_{2}+\left(y_{6} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(z_{6} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{6} \,\mathbf{\hat{y}}+a \left(y_{6} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (12b) | O II |
| $\mathbf{B_{28}}$ | = | $- z_{6} \, \mathbf{a}_{1}+\left(x_{6} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(y_{6} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a z_{6} \,\mathbf{\hat{x}}+a \left(x_{6} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(y_{6} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (12b) | O II |
| $\mathbf{B_{29}}$ | = | $y_{6} \, \mathbf{a}_{1}+z_{6} \, \mathbf{a}_{2}+x_{6} \, \mathbf{a}_{3}$ | = | $a y_{6} \,\mathbf{\hat{x}}+a z_{6} \,\mathbf{\hat{y}}+a x_{6} \,\mathbf{\hat{z}}$ | (12b) | O II |
| $\mathbf{B_{30}}$ | = | $- y_{6} \, \mathbf{a}_{1}+\left(z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{6} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a y_{6} \,\mathbf{\hat{x}}+a \left(z_{6} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{6} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (12b) | O II |
| $\mathbf{B_{31}}$ | = | $\left(y_{6} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(z_{6} - \frac{1}{2}\right) \, \mathbf{a}_{2}- x_{6} \, \mathbf{a}_{3}$ | = | $a \left(y_{6} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(z_{6} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a x_{6} \,\mathbf{\hat{z}}$ | (12b) | O II |
| $\mathbf{B_{32}}$ | = | $- \left(y_{6} - \frac{1}{2}\right) \, \mathbf{a}_{1}- z_{6} \, \mathbf{a}_{2}+\left(x_{6} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(y_{6} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a z_{6} \,\mathbf{\hat{y}}+a \left(x_{6} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (12b) | O II |
References
- T. F. W. Barth and E. Posnjak, Silicate structures of the cristobalite type: II. The crystal structure of Na$_{2}$CaSiO$_{4}$, Z. Krystallogr. 81, 370–375 (1932), doi:10.1524/zkri.1932.81.1.370.
- C. Hermann, O. Lohrmann, and H. Philipp, eds., Strukturbericht Band II 1928-1932 (Akademische Verlagsgesellschaft M. B. H., Leipzig, 1937).
- W. A. Dollase and C. R. Ross, Crystal structure of orientationally disordered Na$_{2}$(Ca,Sr)SiO$_{4}$, Z. Krystallogr. 197, 13–26 (1991), doi:10.1524/zkri.1991.197.14.13.
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=AB2C4D_cP32_198_a_2a_ab_a --params=$a,x_{1},x_{2},x_{3},x_{4},x_{5},x_{6},y_{6},z_{6}$