TlF ($B24$) Structure: AB_oF8_69_a_b

Picture of Structure; Click for Big Picture
Prototype : TlF
AFLOW prototype label : AB_oF8_69_a_b
Strukturbericht designation : $B24$
Pearson symbol : oF8
Space group number : 69
Space group symbol : $\mbox{Fmmm}$
AFLOW prototype command : aflow --proto=AB_oF8_69_a_b
--params=
$a$,$b/a$,$c/a$


  • Although this is the B24 structure defined in Strukturbericht, it is not the currently accepted structure for TlF. See (Berastegui, 2000) and the TlF–II page. This is a slight distortion of the rock salt (B1) structure.

Face-centered Orthorhombic primitive vectors:

\[ \begin{array}{ccc} \mathbf{a}_1 & = & \frac12 \, b \, \mathbf{\hat{y}} + \frac12 \, c \, \mathbf{\hat{z}} \\ \mathbf{a}_2 & = & \frac12 \, a \, \mathbf{\hat{x}} + \frac12 \, c \, \mathbf{\hat{z}} \\ \mathbf{a}_3 & = & \frac12 \, a \, \mathbf{\hat{x}} + \frac12 \, b \, \mathbf{\hat{y}} \\ \end{array} \]

Basis vectors:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B_1} & = & 0 \, \mathbf{a}_{1} + 0 \, \mathbf{a}_{2} + 0 \, \mathbf{a}_{3} & = & 0 \mathbf{\hat{x}} + 0 \mathbf{\hat{y}} + 0 \mathbf{\hat{z}} & \left(4a\right) & \mbox{F} \\ \mathbf{B}_{2} & =& \frac12 \, \mathbf{a}_{1} + \frac12 \, \mathbf{a}_{2} + \frac12 \, \mathbf{a}_{3}& =& \frac12 \, a \, \mathbf{\hat{x}} + \frac12 \, b \, \mathbf{\hat{y}} + \frac12 \, c \, \mathbf{\hat{z}}& \left(4b\right) & \mbox{Tl} \\ \end{array} \]

References

  • J. A. A. Ketelaar, Die Kristallstruktur des Thallofluorids, Zeitschrift für Kristallographie – Crystalline Materials 92, 30–38 (1935), doi:10.1524/zkri.1935.92.1.30.

Found in

  • 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_oF8_69_a_b --params=

Species:

Running:

Output: