TlF–II Structure: AB_oP8_57_d_d

Picture of Structure; Click for Big Picture
Prototype : TlF
AFLOW prototype label : AB_oP8_57_d_d
Strukturbericht designation : None
Pearson symbol : oP8
Space group number : 57
Space group symbol : $\mbox{Pbcm}$
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)


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} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{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) & \mbox{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) & \mbox{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) & \mbox{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) & \mbox{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) & \mbox{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) & \mbox{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) & \mbox{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) & \mbox{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.

Geometry files


Prototype Generator

aflow --proto=AB_oP8_57_d_d --params=

Species:

Running:

Output: