Post–perovskite (MgSiO3) Structure: AB3C_oC20_63_a_cf_c
| Prototype | : | MgSiO3 |
| AFLOW prototype label | : | AB3C_oC20_63_a_cf_c |
| Strukturbericht designation | : | None |
| Pearson symbol | : | oC20 |
| Space group number | : | 63 |
| Space group symbol | : | $Cmcm$ |
| AFLOW prototype command | : | aflow --proto=AB3C_oC20_63_a_cf_c --params=$a,b/a,c/a,y_{2},y_{3},y_{4},z_{4}$ |
Other compounds with this structure
- CaIrO3, MgGeO3, NaMgF3
- This structure was determined by a combination of x-ray diffraction measurements and atomistic simulations of MgSiO3 at a pressure of 121 GPa and a temperature of 300 K. This approximates the conditions at the Earth's core-mantle boundary.
Base-centered Orthorhombic primitive vectors:
\[
\begin{array}{ccc}
\mathbf{a}_1 & = & \frac12 \, a \, \mathbf{\hat{x}} - \frac12 \, b \, \mathbf{\hat{y}} \\
\mathbf{a}_2 & = & \frac12 \, a \, \mathbf{\hat{x}} + \frac12 \, b \, \mathbf{\hat{y}} \\
\mathbf{a}_3 & = & c \, \mathbf{\hat{z}} \\
\end{array}
\]
Basis vectors:
\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & = & 0 \, \mathbf{a}_{1} + 0 \, \mathbf{a}_{2} + 0 \, \mathbf{a}_{3} & = & 0 \, \mathbf{\hat{x}} + 0 \, \mathbf{\hat{y}} + 0 \, \mathbf{\hat{z}} & \left(4a\right) & \mbox{Mg} \\ \mathbf{B}_{2} & = & \frac{1}{2} \, \mathbf{a}_{3} & = & \frac{1}{2}c \, \mathbf{\hat{z}} & \left(4a\right) & \mbox{Mg} \\ \mathbf{B}_{3} & = & -y_{2} \, \mathbf{a}_{1} + y_{2} \, \mathbf{a}_{2} + \frac{1}{4} \, \mathbf{a}_{3} & = & y_{2}b \, \mathbf{\hat{y}} + \frac{1}{4}c \, \mathbf{\hat{z}} & \left(4c\right) & \mbox{O I} \\ \mathbf{B}_{4} & = & y_{2} \, \mathbf{a}_{1}-y_{2} \, \mathbf{a}_{2} + \frac{3}{4} \, \mathbf{a}_{3} & = & -y_{2}b \, \mathbf{\hat{y}} + \frac{3}{4}c \, \mathbf{\hat{z}} & \left(4c\right) & \mbox{O I} \\ \mathbf{B}_{5} & = & -y_{3} \, \mathbf{a}_{1} + y_{3} \, \mathbf{a}_{2} + \frac{1}{4} \, \mathbf{a}_{3} & = & y_{3}b \, \mathbf{\hat{y}} + \frac{1}{4}c \, \mathbf{\hat{z}} & \left(4c\right) & \mbox{Si} \\ \mathbf{B}_{6} & = & y_{3} \, \mathbf{a}_{1}-y_{3} \, \mathbf{a}_{2} + \frac{3}{4} \, \mathbf{a}_{3} & = & -y_{3}b \, \mathbf{\hat{y}} + \frac{3}{4}c \, \mathbf{\hat{z}} & \left(4c\right) & \mbox{Si} \\ \mathbf{B}_{7} & = & -y_{4} \, \mathbf{a}_{1} + y_{4} \, \mathbf{a}_{2} + z_{4} \, \mathbf{a}_{3} & = & y_{4}b \, \mathbf{\hat{y}} + z_{4}c \, \mathbf{\hat{z}} & \left(8f\right) & \mbox{O II} \\ \mathbf{B}_{8} & = & y_{4} \, \mathbf{a}_{1}-y_{4} \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{4}\right) \, \mathbf{a}_{3} & = & -y_{4}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{4}\right)c \, \mathbf{\hat{z}} & \left(8f\right) & \mbox{O II} \\ \mathbf{B}_{9} & = & -y_{4} \, \mathbf{a}_{1} + y_{4} \, \mathbf{a}_{2} + \left(\frac{1}{2} - z_{4}\right) \, \mathbf{a}_{3} & = & y_{4}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} - z_{4}\right)c \, \mathbf{\hat{z}} & \left(8f\right) & \mbox{O II} \\ \mathbf{B}_{10} & = & y_{4} \, \mathbf{a}_{1}-y_{4} \, \mathbf{a}_{2}-z_{4} \, \mathbf{a}_{3} & = & -y_{4}b \, \mathbf{\hat{y}}-z_{4}c \, \mathbf{\hat{z}} & \left(8f\right) & \mbox{O II} \\ \end{array} \]References
- M. Murakami, K. Hirose, K. Kawamura, N. Sata, and Y. Ohishi, Post–Perovskite Phase Transition in MgSiO3, Science 304, 855–858 (2004), doi:10.1126/science.1095932.