TlF–II Structure: AB_oP8_57_d_d
| Prototype | : | TlF |
| AFLOW prototype label | : | AB_oP8_57_d_d |
| Strukturbericht designation | : | None |
| Pearson symbol | : | oP8 |
| Space group number | : | 57 |
| Space group symbol | : | $\text{Pbcm}$ |
| AFLOW prototype command | : | aflow --proto=AB_oP8_57_d_d --params=$a$,$b/a$,$c/a$,$x_{1}$,$y_{1}$,$x_{2}$,$y_{2}$ |
Other compounds with this structure
- PbO (massicot)
- This is the true low-temperature ground state of TlF. Like the B24 structure, it is a distortion of the rock salt (B1) structure. At higher temperatures TlF transforms into TlF-I, which is isostructural with litharge (tetragonal PbO), Strukturbericht $B10$
Simple Orthorhombic primitive vectors:
\[ \begin{array}{ccc} \mathbf{a}_1 & = & a \, \mathbf{\hat{x}} \\ \mathbf{a}_2 & = & b \, \mathbf{\hat{y}} \\ \mathbf{a}_3 & = & c \, \mathbf{\hat{z}} \end{array} \]
Basis vectors:
\[ \begin{array}{ccccccc} & & \text{Lattice Coordinates} & & \text{Cartesian Coordinates} &\text{Wyckoff Position} & \text{Atom Type} \\ \mathbf{B}_{1} & =&x_{1} \, \mathbf{a}_{1}+ y_{1} \, \mathbf{a}_{2}+ \frac14 \, \mathbf{a}_{3}& =&x_{1} \, a \, \mathbf{\hat{x}}+ y_{1} \, b \, \mathbf{\hat{y}}+ \frac14 \, c \, \mathbf{\hat{z}}& \left(4d\right) & \text{F} \\ \mathbf{B}_{2} & =&- x_{1} \, \mathbf{a}_{1}- y_{1} \, \mathbf{a}_{2}+ \frac34 \, \mathbf{a}_{3}& =&- x_{1} \, a \, \mathbf{\hat{x}}- y_{1} \, b \, \mathbf{\hat{y}}+ \frac34 \, c \, \mathbf{\hat{z}}& \left(4d\right) & \text{F} \\ \mathbf{B}_{3} & =&- x_{1} \, \mathbf{a}_{1}+ \left(\frac12 + y_{1}\right) \, \mathbf{a}_{2}+ \frac14 \, \mathbf{a}_{3}& =&- x_{1} \, a \, \mathbf{\hat{x}}+ \left(\frac12 + y_{1}\right) \, b \, \mathbf{\hat{y}}+ \frac14 \, c \, \mathbf{\hat{z}}& \left(4d\right) & \text{F} \\ \mathbf{B}_{4} & =&x_{1} \, \mathbf{a}_{1}+ \left(\frac12 - y_{1}\right) \, \mathbf{a}_{2}+ \frac34 \, \mathbf{a}_{3}& =&x_{1} \, a \, \mathbf{\hat{x}}+ \left(\frac12 - y_{1}\right) \, b \, \mathbf{\hat{y}}+ \frac34 \, c \, \mathbf{\hat{z}}& \left(4d\right) & \text{F} \\ \mathbf{B}_{5} & =&x_{2} \, \mathbf{a}_{1}+ y_{2} \, \mathbf{a}_{2}+ \frac14 \, \mathbf{a}_{3}& =&x_{2} \, a \, \mathbf{\hat{x}}+ y_{2} \, b \, \mathbf{\hat{y}}+ \frac14 \, c \, \mathbf{\hat{z}}& \left(4d\right) & \text{Tl} \\ \mathbf{B}_{6} & =&- x_{2} \, \mathbf{a}_{1}- y_{2} \, \mathbf{a}_{2}+ \frac34 \, \mathbf{a}_{3}& =&- x_{2} \, a \, \mathbf{\hat{x}}- y_{2} \, b \, \mathbf{\hat{y}}+ \frac34 \, c \, \mathbf{\hat{z}}& \left(4d\right) & \text{Tl} \\ \mathbf{B}_{7} & =&- x_{2} \, \mathbf{a}_{1}+ \left(\frac12 + y_{2}\right) \, \mathbf{a}_{2}+ \frac14 \, \mathbf{a}_{3}& =&- x_{2} \, a \, \mathbf{\hat{x}}+ \left(\frac12 + y_{2}\right) \, b \, \mathbf{\hat{y}}+ \frac14 \, c \, \mathbf{\hat{z}}& \left(4d\right) & \text{Tl} \\ \mathbf{B}_{8} & =&x_{2} \, \mathbf{a}_{1}+ \left(\frac12 - y_{2}\right) \, \mathbf{a}_{2}+ \frac34 \, \mathbf{a}_{3}& =&x_{2} \, a \, \mathbf{\hat{x}}+ \left(\frac12 - y_{2}\right) \, b \, \mathbf{\hat{y}}+ \frac34 \, c \, \mathbf{\hat{z}}& \left(4d\right) & \text{Tl} \\ \end{array} \]References
- P. Berastegui and S. Hull, The Crystal Structures of Thallium(I) Fluoride, J. Solid State Chem. 150, 266–275 (2000), doi:10.1006/jssc.1999.8587.