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

The NiTi2 Structure

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• We use the second set of lattice parameters in Pearson's Handbook, as the first seems to give unphysical Ni-Ni distances.
• In addition, we use the ``second setting'' for the Wyckoff positions of space group Fd3m.

• Prototype: NiTi2
• Pearson Symbol: cF96
• Space Group: Fd3m (Cartesian and lattice coordinate listings available)
• Number: 227
• Reference: Pearson's Handbook, Vol. IV, p. 4715
• Other Compounds with this Structure: CoTi2, CoZr2, Cr2Nb, FeTi2, FeZr2, Hf2Ir, Hf2Pt, IrZr2, NiSc2, PdSc2, many others.
• Primitive Vectors:  A1 = ½ a Y + ½ a Z A2 = ½ a X + ½ a Z A3 = ½ a X + ½ a Y
• Basis Vectors:  B1 = ½ A2 + ½ A3 = ½ a X + ¼ a Y + ¼ a Z (Ti-I) (16d) B2 = ½ A1 + ½ A3 = ¼ a X + ½ a Y + ¼ a Z (Ti-I) (16d) B3 = ½ A1 + ½ A2 = ¼ a X + ¼ a Y + ½ a Z (Ti-I) (16d) B4 = ½ A1 + ½ A2 + ½ A3 = ½ a X + ½ a Y + ½ a Z (Ti-I) (16d) B5 = + x1 A1 + x1 A2 + x1 A3 = + x1 a X + x1 a Y + x1 a Z (Ni) (32e) B6 = + x1 A1 + x1 A2 + (½ - 3 x1) A3 = + (¼ - x1) a X + (¼ - x1) a Y + x1 a Z (Ni) (32e) B7 = + x1 A1 + (½ - 3 x1) A2 + x1 A3 = + (¼ - x1) a X + x1 a Y + (¼ - x1) a Z (Ni) (32e) B8 = + (½ - 3 x1) A1 + x1 A2 + x1 A3 = + x1 a X + (¼ - x1) a Y + (¼ - x1) a Z (Ni) (32e) B9 = - x1 A1 - x1 A2 - x1 A3 = - x1 a X - x1 a Y - x1 a Z (Ni) (32e) B10 = - x1 A1 - x1 A2 - (½ - 3 x1) A3 = - (¼ - x1) a X - (¼ - x1) a Y - x1 a Z (Ni) (32e) B11 = - x1 A1 - (½ - 3 x1) A2 - x1 A3 = - (¼ - x1) a X - x1 a Y - (¼ - x1) a Z (Ni) (32e) B12 = - (½ - 3 x1) A1 - x1 A2 - x1 A3 = - x1 a X - (¼ - x1) a Y - (¼ - x1) a Z (Ni) (32e) B13 = + x2 A1 + x2 A2 - (¼ + x2) A3 = - 1/8 a X - 1/8 a Y + x2 a Z (Ti-II) (48f) B14 = + x2 A1 - (¼ + x2) A2 + x2 A3 = - 1/8 a X + x2 a Y - 1/8 a Z (Ti-II) (48f) B15 = - (¼ + x2) A1 + x2 A2 + x2 A3 = + x2 a X - 1/8 a Y - 1/8 a Z (Ti-II) (48f) B16 = + x2 A1 - (¼ + x2) A2 - (¼ + x2) A3 = - (¼ + x2) a X - 1/8 a Y - 1/8 a Z (Ti-II) (48f) B17 = - (¼ + x2) A1 + x2 A2 - (¼ + x2) A3 = - 1/8 a X - (¼ + x2) a Y - 1/8 a Z (Ti-II) (48f) B18 = - (¼ + x2) A1 - (¼ + x2) A2 + x2 A3 = - 1/8 a X - 1/8 a Y - (¼ + x2) a Z (Ti-II) (48f) B19 = - x2 A1 - x2 A2 + (¼ + x2) A3 = + 1/8 a X + 1/8 a Y - x2 a Z (Ti-II) (48f) B20 = - x2 A1 + (¼ + x2) A2 - x2 A3 = + 1/8 a X - x2 a Y + 1/8 a Z (Ti-II) (48f) B21 = + (¼ + x2) A1 - x2 A2 - x2 A3 = - x2 a X + 1/8 a Y + 1/8 a Z (Ti-II) (48f) B22 = - x2 A1 + (¼ + x2) A2 + (¼ + x2) A3 = + (¼ + x2) a X + 1/8 a Y + 1/8 a Z (Ti-II) (48f) B23 = + (¼ + x2) A1 - x2 A2 + (¼ + x2) A3 = + 1/8 a X + (¼ + x2) a Y + 1/8 a Z (Ti-II) (48f) B24 = + (¼ + x2) A1 + (¼ + x2) A2 - x2 A3 = + 1/8 a X + 1/8 a Y + (¼ + x2) a Z (Ti-II) (48f)

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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).