Crystal Lattice Structures:	Reference Date:  9 Nov 1999
	Last Modified:   8 Aug 2007

The Pyrite (C2) 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)

---

• When u = ¼ the structure reduces to Fluorite (C1)
• It looks as though two other FeS₂ structures are low symmetry versions of this one:
  • Orthorhombic Marcasite (C18)
  • Pseudo-cubic FeS₂ (P1)
• 8 Aug 2007: Some components in the Cartesian representation of the B₉ and B₁₀ basis vectors had incorrect signs. Since this is a simple cubic lattice, lattice and Cartesian vector components should agree within a factor of a. The LaTeX formatted version has always been correct.

---

• Prototype: FeS₂
• Pearson Symbol: cP12
• Strukturbericht Designation: C2
• Space Group: Pa3 (Cartesian and lattice coordinate listings available)
• Number: 205
• Other Compounds with this Structure: AuSb₂, CaC₂, CoS₂, MnS₂, NiS₂, NiSe₂, OsS₂, OsTe₂, PdAs₂, PtAs₂, PtBi₂, RhSe₂, RuS₂
• Primitive Vectors:

  A1	=	a X
  A2	=	a Y
  A3	=	a Z

• Basis Vectors:

  B1	=	0			(Fe)	(4a)
  B2	=	½ A2 + ½ A3	=	½ a Y + ½ a Z	(Fe)	(4a)
  B3	=	½ A1 + ½ A3	=	½ a X + ½ a Z	(Fe)	(4a)
  B4	=	½ A1 + ½ A2	=	½ a X + ½ a Y	(Fe)	(4a)
  B5	=	u A1 + u A2 + u A3	=	u a X + u a Y + u a Z	(S)	(8c)
  B6	=	-u A1 - u A2 - u A3	=	-u a X - u a Y - u a Z	(S)	(8c)
  B7	=	(½ + u) A1 + (½ - u) A2 - u A3	=	(½ + u) a X + (½ - u) a Y - u a Z	(S)	(8c)
  B8	=	-(½ + u) A1 - (½ - u) A2 + u A3	=	-(½ + u) a X - (½ - u) a Y + u a Z	(S)	(8c)
  B9	=	- u A1 + (½ + u) A2 + (½ - u) A3	=	- u a X + (½ + u) a Y + (½ - u) a Z	(S)	(8c)
  B10	=	u A1 - (½ + u) A2 - (½ - u) A3	=	u a X - (½ + u) a Y - (½ - u) a Z	(S)	(8c)
  B11	=	(½ - u) A1 - u A2 + (½ + u) A3	=	(½ - u) a X - u a Z + (½ + u) a Z	(S)	(8c)
  B12	=	-(½ - u) A1 + u A2 - (½ + u) A3	=	-(½ - u) a X + u a Z - (½ + u) a Z	(S)	(8c)

See these vectors in LaTeX output format.

---

Go back to the Sulfur and its compounds page.

Go back to Crystal Lattice Structure page.

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).