Crystal Lattice Structures:	Creation Date:  4 Nov 1999
	Last Modified: 13 Mar 2007

The MoSi₂ (C11_b) Structure

You can now

• see the structure from several perspectives;
• examine the structure with an external viewer; or
• download the coordinates of the atoms in these pictures in XYZ format.
• visualize the structure (Uses the JMOL Applet)

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• I've rewritten the this page and pictures to reflect the real behavior of MoSi₂.
• When c = 3 a and z = 1/3 the atoms are on the sites of a body centered cubic lattice. For MoSi₂ itself, Pearson's Handbook gives z = 0.333.
• Other compounds with this structure vary widely in c/a and z. In MoSi₂, c/a = 2.45, while in CdTi₂, c/a = 4.68. In CaC₂, c/a = 1.64, and z ≈ 0.4, so that the C atoms form dimers, and the structure can be thought of as a distorted rock-salt structure, with Ca as the cation and the C₂ dimer as the anion.

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• Prototype: MoSi₂
• Pearson Symbol: tI6
• Strukturbericht Designation: C11_b
• Space Group: I4/mmm (Cartesian and lattice coordinate listings available)
• Number: 139
• Reference: Pearson, Alloys, pp. 589-91.
• Other compounds with this structure: CaC₂, CdTi₂.
• Primitive Vectors:

  A1	=	a X
  A2	=	a Y
  A3	=	½ a X + ½ a Y + ½ c Z

• Basis Vectors:

  B1	=		0		(Mo)	(2a)
  B2	=	+ z A1 + z A2 + (1 - 2 z) A3	=	+ (a/2) X + (a/2) Y + (½ - z) c Z	(Si)	(4e)
  B3	=	- z A1 - z A2 - (1 - 2 z) A3	=	- (a/2) X - (a/2) Y - (½ - z) c Z	(Si)	(4e)

See these vectors in LaTeX output format.

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Structures indexed by: Strukturbericht Symbol Pearson Symbol Space Group Prototype

This is a mirror of an old page created at the Naval Research Laboratory Center for Computational Materials Science The 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).