TlF ($B24$) Structure (Obsolete): AB_oF8_69_a_b-001
- 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. The current structure is a slight distortion of rock salt ($B1$).
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}b \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (4a) | F I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4b) | Tl I |
References
- J. A. A. Ketelaar, Die Kristallstruktur des Thallofluorids, Z. Kristallogr. 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, Journal of Solid State Chemistry 150, 266–275 (2000), doi:10.1006/jssc.1999.8587.
First cited in
- M. J. Mehl, D. Hicks, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 1, Comp. Mat. Sci. 136, S1-S828 (2017). (doi=10.1016/j.commatsci.2017.01.017)
Geometry files
Prototype Generator
aflow --proto=AB_oF8_69_a_b --params=$a,b/a,c/a$