Thortveitite ([Sc,Y]$_{2}$Si$_{2}$O$_{7}$, $S2_{1}$) Structure: A7B2C2_mC22_12_aij_h_i-001
| Prototype | O$_{7}$Sc$_{2}$Si$_{2}$ |
| AFLOW prototype label | A7B2C2_mC22_12_aij_h_i-001 |
| Strukturbericht designation | $S2_{1}$ |
| Mineral name | thortveitite |
| ICSD | 202633 |
| CCDC | 1707199 |
| Pearson symbol | mC22 |
| Space group number | 12 |
| Space group symbol | $C2/m$ |
| AFLOW prototype command |
aflow --proto=A7B2C2_mC22_12_aij_h_i-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak \beta, \allowbreak y_{2}, \allowbreak x_{3}, \allowbreak z_{3}, \allowbreak x_{4}, \allowbreak z_{4}, \allowbreak x_{5}, \allowbreak y_{5}, \allowbreak z_{5}$ |
Other compounds with this structure
β-Er$_{2}$Si$_{2}$O$_{7}$, β-Ho$_{2}$Si$_{2}$O$_{7}$, β-In$_{2}$Si$_{2}$O$_{7}$, β-Lu$_{2}$Si$_{2}$O$_{7}$, β-Sc$_{2}$Si$_{2}$O$_{7}$, β-Tm$_{2}$Si$_{2}$O$_{7}$, β-Y$_{2}$Si$_{2}$O$_{7}$, β-Yb$_{2}$Si$_{2}$O$_{7}$ (keiviite), β-[Y, Yb]$_{2}$Si$_{2}$O$_{7}$
- Thortveitite is the primary source of scandium and is one of the simplest sorosilicates, minerals with isolated Si$_{2}$O$_{7}$ groups. (Bianchi, 1988)
- Although the (4h) Wyckoff position is randomly occupied by both Sc and Y atoms, we use Sc to represent the site.
- (Bianchi, 1988) gives structural information for several samples of thortveitite.
- In addition, the Si (4i) site contains 2% aluminum.
- We use the data from sample 1, collected in Iveland, Norway.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \cos{\beta} \,\mathbf{\hat{x}}+c \sin{\beta} \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | O I |
| $\mathbf{B_{2}}$ | = | $- y_{2} \, \mathbf{a}_{1}+y_{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \cos{\beta} \,\mathbf{\hat{x}}+b y_{2} \,\mathbf{\hat{y}}+\frac{1}{2}c \sin{\beta} \,\mathbf{\hat{z}}$ | (4h) | Sc I |
| $\mathbf{B_{3}}$ | = | $y_{2} \, \mathbf{a}_{1}- y_{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \cos{\beta} \,\mathbf{\hat{x}}- b y_{2} \,\mathbf{\hat{y}}+\frac{1}{2}c \sin{\beta} \,\mathbf{\hat{z}}$ | (4h) | Sc I |
| $\mathbf{B_{4}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\left(a x_{3} + c z_{3} \cos{\beta}\right) \,\mathbf{\hat{x}}+c z_{3} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | O II |
| $\mathbf{B_{5}}$ | = | $- x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $- \left(a x_{3} + c z_{3} \cos{\beta}\right) \,\mathbf{\hat{x}}- c z_{3} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | O II |
| $\mathbf{B_{6}}$ | = | $x_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $\left(a x_{4} + c z_{4} \cos{\beta}\right) \,\mathbf{\hat{x}}+c z_{4} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | Si I |
| $\mathbf{B_{7}}$ | = | $- x_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $- \left(a x_{4} + c z_{4} \cos{\beta}\right) \,\mathbf{\hat{x}}- c z_{4} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | Si I |
| $\mathbf{B_{8}}$ | = | $\left(x_{5} - y_{5}\right) \, \mathbf{a}_{1}+\left(x_{5} + y_{5}\right) \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $\left(a x_{5} + c z_{5} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{5} \,\mathbf{\hat{y}}+c z_{5} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | O III |
| $\mathbf{B_{9}}$ | = | $- \left(x_{5} + y_{5}\right) \, \mathbf{a}_{1}- \left(x_{5} - y_{5}\right) \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $- \left(a x_{5} + c z_{5} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{5} \,\mathbf{\hat{y}}- c z_{5} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | O III |
| $\mathbf{B_{10}}$ | = | $- \left(x_{5} - y_{5}\right) \, \mathbf{a}_{1}- \left(x_{5} + y_{5}\right) \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $- \left(a x_{5} + c z_{5} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{5} \,\mathbf{\hat{y}}- c z_{5} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | O III |
| $\mathbf{B_{11}}$ | = | $\left(x_{5} + y_{5}\right) \, \mathbf{a}_{1}+\left(x_{5} - y_{5}\right) \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $\left(a x_{5} + c z_{5} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{5} \,\mathbf{\hat{y}}+c z_{5} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | O III |
References
- R. Bianchi, T. Pilati, V. Diella, C. M. Gramacciou, and G. Mannucci, A re-examination of thortveitite, American Mineralogist 73, 601–607 (1988).
Found in
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250 (2003).
First cited in
- D. Hicks, M. J. Mehl, E. Gossett, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 2, Comp. Mat. Sci. 161, S1-S1011 (2019). (doi=10.1016/j.commatsci.2018.10.043)
Geometry files
Prototype Generator
aflow --proto=A7B2C2_mC22_12_aij_h_i --params=$a,b/a,c/a,\beta,y_{2},x_{3},z_{3},x_{4},z_{4},x_{5},y_{5},z_{5}$