Akermanite (Ca$_{2}$MgSi$_{2}$O$_{7}$, $S5_{3}$) Structure: A2BC7D2_tP24_113_e_a_cef_e-001
| Prototype | Ca$_{2}$MgO$_{7}$Si$_{2}$ |
| AFLOW prototype label | A2BC7D2_tP24_113_e_a_cef_e-001 |
| Strukturbericht designation | $S5_{3}$ |
| Mineral name | akermanite |
| ICSD | 50065 |
| CCDC | 1615005 |
| Pearson symbol | tP24 |
| Space group number | 113 |
| Space group symbol | $P\overline{4}2_1m$ |
| AFLOW prototype command |
aflow --proto=A2BC7D2_tP24_113_e_a_cef_e-001
--params=$a, \allowbreak c/a, \allowbreak z_{2}, \allowbreak x_{3}, \allowbreak z_{3}, \allowbreak x_{4}, \allowbreak z_{4}, \allowbreak x_{5}, \allowbreak z_{5}, \allowbreak x_{6}, \allowbreak y_{6}, \allowbreak z_{6}$ |
Other compounds with this structure
Ba$_{2}$CdSi$_{2}$O$_{7}$, Ba$_{2}$CoGe$_{2}$O$_{7}$, Ba$_{2}$CoSi$_{2}$O$_{7}$, Ba$_{2}$CuGe$_{2}$O$_{7}$, Ba$_{2}$CuSi$_{2}$O$_{7}$, Ba$_{2}$FeGe$_{2}$O$_{7}$, Ba$_{2}$MgGe$_{2}$O$_{7}$, Ba$_{2}$MgSi$_{2}$O$_{7}$, Ba$_{2}$MnGe$_{2}$O$_{7}$, Ba$_{2}$MnSi$_{2}$O$_{7}$, Ba$_{2}$ZnGe$_{2}$O$_{7}$, Ca$_{2}$BeSi$_{2}$O$_{7}$ (gugiaite), Ca$_{2}$CoSi$_{2}$O$_{7}$, Ca$_{2}$GeGa$_{2}$O$_{7}$, Ca$_{2}$MgSi$_{2}$O$_{7}$, Ca$_{2}$SiAl$_{2}$O$_{7}$ (gehlenite), Ca$_{2}$SiB$_{2}$O$_{7}$ (okayamalite), Ca$_{2}$SiGa$_{2}$O$_{7}$, Ca$_{2}$ZnGe$_{2}$O$_{7}$, Ca$_{2}$ZnSi$_{2}$O$_{7}$ (hardystonite), Dy$_{2}$GeBe$_{2}$O$_{7}$, Er$_{2}$GeBe$_{2}$O$_{7}$, Eu$_{2}$GeGa$_{2}$S$_{7}$, Eu$_{2}$MgSi$_{2}$O$_{7}$, Eu$_{2}$MnSi$_{2}$O$_{7}$, Gd$_{2}$GeBe$_{2}$O$_{7}$, Ho$_{2}$GeBe$_{2}$O$_{7}$, Ho$_{2}$SiBe$_{2}$O$_{7}$, K$_{2}$CoV$_{2}$O$_{7}$, K$_{2}$CuP$_{2}$O$_{7}$, K$_{2}$FeP$_{2}$O$_{7}$, K$_{2}$MnV$_{2}$O$_{7}$, La$_{2}$GeBe$_{2}$O$_{7}$, Na$_{2}$LiBe$_{2}$F$_{7}$, Na$_{2}$ZnV$_{2}$O$_{7}$, Nd$_{2}$GeBe$_{2}$O$_{7}$, Pr$_{2}$GeBe$_{2}$O$_{7}$, Sm$_{2}$GeBe$_{2}$O$_{7}$, Sr$_{2}$CoGe$_{2}$O$_{7}$, Sr$_{2}$CoSi$_{2}$O$_{7}$, Sr$_{2}$CuGe$_{2}$O$_{7}$, Sr$_{2}$CuSi$_{2}$O$_{7}$, Sr$_{2}$GeFe$_{2}$O$_{7}$, Sr$_{2}$MgGe$_{2}$O$_{7}$, Sr$_{2}$MgSi$_{2}$O$_{7}$, Sr$_{2}$MnGe$_{2}$O$_{7}$, Sr$_{2}$MnSi$_{2}$O$_{7}$, Sr$_{2}$SiAl$_{2}$O$_{7}$, Sr$_{2}$SiGa$_{2}$O$_{7}$, Sr$_{2}$ZnGe$_{2}$O$_{7}$, Sr$_{2}$ZnSi$_{2}$O$_{7}$, Sr$_{2}$ZrSi$_{2}$O$_{7}$, Tb$_{2}$GeBe$_{2}$O$_{7}$, Tm$_{2}$GeBe$_{2}$O$_{7}$, Y$_{2}$GeBe$_{2}$O$_{7}$, Y$_{2}$SiBe$_{2}$O$_{7}$, Yb$_{2}$GeBe$_{2}$O$_{7}$, (Ca, Na)$_{2}$(Al, Mg, Fe)(Si$_{2}$O$_{7}$) (alumoakermanite), (Ca, Na)$_{2}$(Al, Mg, Fe)(Si, Al)$_{2}$O$_{7}$ (melilite), (Ca, Na)$_{2}$(Mg, Al, Si)$_{3}$O$_{7}$
- Akermanite is an end point of the mineral melilite, which, like thortveitite (S2$_{1}$), is a sorosilicate, a mineral containing isolated Si$_{2}$O$_{7}$ or related groups. We have followed (Parthé, 1997) and use akermanite to represent the entire class of materials.
- When the oxygen atoms on the (4e) and (8f) sites are replaced by sulfur this becomes the Ba$_{2}$ZnGe$_{2}$S$_{6}$O structure.
- We use the ambient pressure data from (Yang, 1997) to describe the structure.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | Mg I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}$ | (2a) | Mg I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (2c) | O I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- c z_{2} \,\mathbf{\hat{z}}$ | (2c) | O I |
| $\mathbf{B_{5}}$ | = | $x_{3} \, \mathbf{a}_{1}+\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}+a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (4e) | Ca I |
| $\mathbf{B_{6}}$ | = | $- x_{3} \, \mathbf{a}_{1}- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (4e) | Ca I |
| $\mathbf{B_{7}}$ | = | $\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{3} \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (4e) | Ca I |
| $\mathbf{B_{8}}$ | = | $- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a x_{3} \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (4e) | Ca I |
| $\mathbf{B_{9}}$ | = | $x_{4} \, \mathbf{a}_{1}+\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (4e) | O II |
| $\mathbf{B_{10}}$ | = | $- x_{4} \, \mathbf{a}_{1}- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (4e) | O II |
| $\mathbf{B_{11}}$ | = | $\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (4e) | O II |
| $\mathbf{B_{12}}$ | = | $- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (4e) | O II |
| $\mathbf{B_{13}}$ | = | $x_{5} \, \mathbf{a}_{1}+\left(x_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (4e) | Si I |
| $\mathbf{B_{14}}$ | = | $- x_{5} \, \mathbf{a}_{1}- \left(x_{5} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}- a \left(x_{5} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (4e) | Si I |
| $\mathbf{B_{15}}$ | = | $\left(x_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{5} \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (4e) | Si I |
| $\mathbf{B_{16}}$ | = | $- \left(x_{5} - \frac{1}{2}\right) \, \mathbf{a}_{1}+x_{5} \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $- a \left(x_{5} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a x_{5} \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (4e) | Si I |
| $\mathbf{B_{17}}$ | = | $x_{6} \, \mathbf{a}_{1}+y_{6} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}+a y_{6} \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (8f) | O III |
| $\mathbf{B_{18}}$ | = | $- x_{6} \, \mathbf{a}_{1}- y_{6} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}- a y_{6} \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (8f) | O III |
| $\mathbf{B_{19}}$ | = | $y_{6} \, \mathbf{a}_{1}- x_{6} \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $a y_{6} \,\mathbf{\hat{x}}- a x_{6} \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (8f) | O III |
| $\mathbf{B_{20}}$ | = | $- y_{6} \, \mathbf{a}_{1}+x_{6} \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $- a y_{6} \,\mathbf{\hat{x}}+a x_{6} \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (8f) | O III |
| $\mathbf{B_{21}}$ | = | $- \left(x_{6} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{6} + \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $- a \left(x_{6} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(y_{6} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (8f) | O III |
| $\mathbf{B_{22}}$ | = | $\left(x_{6} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{6} - \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $a \left(x_{6} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(y_{6} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (8f) | O III |
| $\mathbf{B_{23}}$ | = | $- \left(y_{6} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{6} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $- a \left(y_{6} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{6} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (8f) | O III |
| $\mathbf{B_{24}}$ | = | $\left(y_{6} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{6} + \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $a \left(y_{6} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(x_{6} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (8f) | O III |
References
- H. Yang, R. M. Hazen, R. T. Downs, and L. W. Finger, Structural change associated with the incommensurate-normal phase transition in akermanite, Ca$_{2}$MgSi$_{2}$O$_{7}$, at high pressure}, Phys. Chem. Minerals 24, 510–519 (1997), doi:10.1007/s002690050066. \bibitem{parthe93:TYPIXE. Parthé, L. Gelato, B. Chabot, M. Penso, K. Cenzula, and R. Gladyshevskii, Standardized Data and Crystal Chemical Characterization of Inorganic Structure Types, Gmelin Handbook of Inorganic and Organometallic Chemistry}, vol. 2 (Springer-Verlag, Berlin, Heidelberg, 1993), 8 edn., doi:10.1007/978-3-662-02909-1_3.\bibAnnoteFile{parthe93:TYPIX
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=A2BC7D2_tP24_113_e_a_cef_e --params=$a,c/a,z_{2},x_{3},z_{3},x_{4},z_{4},x_{5},z_{5},x_{6},y_{6},z_{6}$