MoSi2 (C11b) Structure: AB2_tI6_139_a_e
| Prototype | : | MoSi2 |
| AFLOW prototype label | : | AB2_tI6_139_a_e |
| Strukturbericht designation | : | $C11_{b}$ |
| Pearson symbol | : | tI6 |
| Space group number | : | 139 |
| Space group symbol | : | $\mbox{I4/mmm}$ |
| AFLOW prototype command | : | aflow --proto=AB2_tI6_139_a_e --params=$a,c/a,z_{2}$ |
Other compounds with this structure
- CaC2, CdTi2
- When $c=3a$ and $z_{2}=1/3$ the atoms are on the sites of a body-centered cubic lattice. For MoSi2 itself, (Harada, 1998) gives $c/a = 2.45$ and $z_{2}=0.3353$. Other compounds in this structure have very different values of $c/a$ and even $z_{2}$.
Body-centered Tetragonal primitive vectors:
\[
\begin{array}{ccc}
\mathbf{a}_1 & = & - \frac12 \, a \, \mathbf{\hat{x}} + \frac12 \, a \, \mathbf{\hat{y}} + \frac12 \, c \, \mathbf{\hat{z}}\\
\mathbf{a}_2 & = & ~ \frac12 \, a \, \mathbf{\hat{x}} - \frac12 \, a \, \mathbf{\hat{y}} + \frac12 \, c \, \mathbf{\hat{z}}\\
\mathbf{a}_3 & = & ~ \frac12 \, a \, \mathbf{\hat{x}} + \frac12 \, a \, \mathbf{\hat{y}} - \frac12 \, c \, \mathbf{\hat{z}}\\
\end{array}
\]
Basis vectors:
\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & = & 0 \, \mathbf{a}_{1} + 0 \, \mathbf{a}_{2} + 0 \, \mathbf{a}_{3} & = & 0 \mathbf{\hat{x}} + 0 \mathbf{\hat{y}} + 0 \mathbf{\hat{z}} & \left(2a\right) & \mbox{Mo} \\ \mathbf{B}_{2} & =& z_{2} \, \mathbf{a}_{1} + z_{2} \, \mathbf{a}_{2}& =& z_{2} \, c \, \mathbf{\hat{z}}& \left(4e\right) & \mbox{Si} \\ \mathbf{B}_{3} & =& - z_{2} \, \mathbf{a}_{1} - z_{2} \, \mathbf{a}_{2}& =& - z_{2} \, c \, \mathbf{\hat{z}}& \left(4e\right) & \mbox{Si} \\ \end{array} \]References
- Y. Harada, M. Morinaga, D. Saso, M. Takata, and M. Sakata, Refinement of crystal structure in MoSi2, Intermetallics 6, 523–527 (1998), doi:10.1016/S0966-9795(97)00102-7.