Crystal Lattice Structures:	Creation Date: 22 Feb 2002
	Last Modified: 21 Oct 2004

The NiS (B13) Structure

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• 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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• Prototype: NiS
• Pearson Symbol: hR6
• Strukturbericht Designation: B13
• Space Group: R3m (Cartesian and lattice coordinate listings available)
• Number: 160
• Other Compounds with this Structure: βFeS
• Primitive Vectors:

  a and c are the lattice constants of the equivalent hexagonal unit cell.

  A1	=	+ ½ a X - ½ 3-1/2 a Y + 1/3 c Z
  A2	=	+ 3-1/2 a Y + 1/3 c Z
  A3	=	- ½ a X - ½ 3-1/2 a Y + 1/3 c Z

• Basis Vectors:
  • Pearson gives the coordinates of the lattice in the hexagonal setting, with the atoms located at the (9b) sites, prototype (x_h,-x_h,z_h).
  • In the rhombohedral setting, the atoms are located at the (3b) sites, with prototype (x_r,x_r,z_r)
    • The conversion between the two sets of coordinates is
    • x_r = x_h + z_h
    • z_r = z_h - 2 x_h
    • Rhombohedral coordinates are used below:

  B1	=	xNi A1 + xNi A2 + zNi A3	=	½ (xNi - zNi) a X + (xNi - zNi) 12-½ a Y + 1/3 (2 xNi + zNi) c Z	(3b)	(Ni)
  B2	=	zNi A1 + xNi A2 + xNi A3	=	½ (zNi - xNi) a X + (xNi - zNi) 12-½ a Y + 1/3 (2 xNi + zNi) c Z	(3b)	(Ni)
  B3	=	xNi A1 + zNi A2 + xNi A3	=	- (xNi - zNi) 3-½ a Y + 1/3 (2 xNi + zNi) c Z	(3b)	(Ni)
  B4	=	xS A1 + xS A2 + zS A3	=	½ (xS - zS) a X + (xS - zS) 12-½ a Y + 1/3 (2 xS + zS) c Z	(3b)	(S)
  B5	=	zS A1 + xS A2 + xS A3	=	½ (zS - xS) a X + (xS - zS) 12-½ a Y + 1/3 (2 xS + zS) c Z	(3b)	(S)
  B6	=	xS A1 + zS A2 + xS A3	=	- (xS - zS) 3-½ a Y + 1/3 (2 xS + zS) c Z	(3b)	(S)

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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).