Crystal Lattice Structures: Reference Date: 13 May 1998 Last Modified: 21 Oct 2004

# The TiSi2 (C54) Structure

You can now

• Thanks to Frances Ross of IBM for suggesting the inclusion of this structure.
• I made a mistake in the previous listing of the coordinates. If you look at Pearson's Handbook you find the position of the prototype Si atom as "(x 0 0)" where x is about 1/3. It turns out that this is the position when the origin is taken as the site of a Titanium atom. I, however, want the origin at the inversion site. This is an alternative position listed in the space group tables. In this case the prototype position for the Si atom is "(¼+x,¼,¼)". However, the two values of x are not the same. By comparing the position of Si relative to Ti, we see that we should have xnew = xold+1/8. Thus the true value of x should be near 1/8+1/3=11/24. In the previous pictures and files I used x=1/3 anyway. This led to some Si and Ti atoms being too close (and no one noticed). Now I'm using the Pearson's Handbook "best" (i.e. newest) experimental value, 0.3365+1/8=0.4615 to generate the pictures.
• 22 March 2003: As pointed out by Dave Pankhurst, the lattice coordinates of the B3 and B4 basis vectors were incorrect. The vectors in LaTeX output format remain correct.

• Prototype: TiSi2
• Pearson Symbol: oF24
• Strukturbericht Designation: C54
• Space Group: Fddd (Cartesian and lattice coordinate listings available)
• Number: 70
• Other Elements with this Structure: TiGe2, ZrSn2, RuAl2 OsGa2, RuGa2
• Primitive Vectors:  A1 = ½ b Y + ½ c Z A2 = ½ a X + ½ c Z A3 = ½ a X + ½ b Y
• Basis Vectors  B1 = + 1/8 A1 + 1/8 A2 + 1/8 A3 = + 1/8 a X + 1/8 b Y + 1/8 c Z (Ti) (8a) B2 = - 1/8 A1 - 1/8 A2 - 1/8 A3 = - 1/8 a X - 1/8 b Y - 1/8 c Z (Ti) (8a) B3 = + (¼ - x) A1 + x A2 + x A3 = + x a X + 1/8 b Y + 1/8 c Z (Si) (16e) B4 = - (¼ - x) A1 - x A2 - x A3 = - x a X - 1/8 b Y - 1/8 c Z (Si) (16e) B5 = + x A1 + (1/4 - x) A2 + (1/4 - x) A3 = + (1/4 - x) a X + 1/8 b Y + 1/8 c Z (Si) (16e) B6 = - x A1 - (1/4 - x) A2 - (1/4 - x) A3 = - (1/4 - x) a X - 1/8 b Y - 1/8 c Z (Si) (16e)

### See these vectors in LaTeX output format.

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 Structures indexed by: This is a mirror of an old page created at theNaval Research LaboratoryCenter for Computational Materials ScienceThe maintained successor is hosted at http://www.aflowlib.org/CrystalDatabase/ and published as M. Mehl et al., Comput. Mater. Sci. 136 (Supp.), S1-S828 (2017).