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

# The NiS (B13) Structure

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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 (xh,-xh,zh).
• In the rhombohedral setting, the atoms are located at the (3b) sites, with prototype (xr,xr,zr)
• The conversion between the two sets of coordinates is
• xr = xh + zh
• zr = zh - 2 xh
• 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: 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).