Crystal Lattice Structures: Creation Date: 26 Oct 2002 Last Modified: 21 Oct 2004

# The CrCl3 (D04) Crystal Structure

You can now

• We used `FINDSYM` to convert the positions given in Strukturbericht (II, 23-25) to the modern notation for space group #151.
• 1 March 2003: Changed the superscripts 1/3 to the correct value ½.

• Prototype: CrCl3
• Pearson Symbol: hP24
• Strukturbericht Designation: D04
• Space Group: P3112 (Cartesian and lattice coordinate listings available)
• Number: 151
• Reference: Strukturbericht, Vol II, p. 23.
• Primitive Vectors:  A1 = ½ a X - ½ 3½ a Y A2 = ½ a X + ½ 3½ a Y A3 = c Z
• Basis Vectors:  B1 = + x1 A1 - x1 A2 + 1/3 A3 = - 3½ x1 a Y + 1/3 c Z (Cr-I) (3a) B2 = + x1 A1 + 2 x1 A2 + 2/3 A3 = + 3/2 x1 a X + ½ 3½ x1 a Y + 2/3 c Z (Cr-I) (3a) B3 = - 2 x1 A1 - x1 A2 = - 3/2 x1 a X + ½ 3½ x1 a Y (Cr-I) (3a) B4 = + x2 A1 - x2 A2 + 1/3 A3 = - 3½ x2 a Y + 1/3 c Z (Cr-II) (3a) B5 = + x2 A1 + 2 x2 A2 + 2/3 A3 = + 3/2 x2 a X + ½ 3½ x2 a Y + 2/3 c Z (Cr-II) (3a) B6 = - 2 x2 A1 - x2 A2 = - 3/2 x2 a X + ½ 3½ x2 a Y (Cr-II) (3a) B7 = + x3 A1 + y3 A2 + z3 A3 = + ½ (x3 + y3) a X + ½ 3½ (y3 - x3) a Y + z3 c Z (Cl-I) (6c) B8 = - y3 A1 + (x3 - y3) A2 + (1/3 + z3) A3 = + (½ x3 - y3) a X + ½ 3½ x3 a Y + (1/3 + z3) c Z (Cl-I) (6c) B9 = + (y3 - x3) A1 - x3 A2 + (2/3 + z3) A3 = + (½ y3 - x3) a X - ½ 3½ y3 a Y + (2/3 + z3) c Z (Cl-I) (6c) B10 = - y3 A1 - x3 A2 + (2/3 - z3) A3 = - ½ (x3 + y3) a X + ½ 3½ (y3 - x3) a Y + (2/3 - z3) c Z (Cl-I) (6c) B11 = + (y3 - x3) A1 + y3 A2 + (1/3 - z3) A3 = + (y3 - ½ x3) a X + ½ 3½ x3 a Y + (1/3 - z3) c Z (Cl-I) (6c) B12 = + x3 A1 + (x3 - y3) A2 - z3 A3 = + (x3 - ½ y3) a X - ½ 3½ y3 a Y - z3 c Z (Cl-I) (6c) B13 = + x4 A1 + y4 A2 + z4 A3 = + ½ (x4 + y4) a X + ½ 3½ (y4 - x4) a Y + z4 c Z (Cl-II) (6c) B14 = - y4 A1 + (x4 - y4) A2 + (1/3 + z4) A3 = + (½ x4 - y4) a X + ½ 3½ x4 a Y + (1/3 + z4) c Z (Cl-II) (6c) B15 = + (y4 - x4) A1 - x4 A2 + (2/3 + z4) A3 = + (½ y4 - x4) a X - ½ 3½ y4 a Y + (2/3 + z4) c Z (Cl-II) (6c) B16 = - y4 A1 - x4 A2 + (2/3 - z4) A3 = - ½ (x4 + y4) a X + ½ 3½ (y4 - x4) a Y + (2/3 - z4) c Z (Cl-II) (6c) B17 = + (y4 - x4) A1 + y4 A2 + (1/3 - z4) A3 = + (y4 - ½ x4) a X + ½ 3½ x4 a Y + (1/3 - z4) c Z (Cl-II) (6c) B18 = + x4 A1 + (x4 - y4) A2 - z4 A3 = + (x4 - ½ y4) a X - ½ 3½ y4 a Y - z4 c Z (Cl-II) (6c) B19 = + x5 A1 + y5 A2 + z5 A3 = + ½ (x5 + y5) a X + ½ 3½ (y5 - x5) a Y + z5 c Z (Cl-III) (6c) B20 = - y5 A1 + (x5 - y5) A2 + (1/3 + z5) A3 = + (½ x5 - y5) a X + ½ 3½ x5 a Y + (1/3 + z5) c Z (Cl-III) (6c) B21 = + (y5 - x5) A1 - x5 A2 + (2/3 + z5) A3 = + (½ y5 - x5) a X - ½ 3½ y5 a Y + (2/3 + z5) c Z (Cl-III) (6c) B22 = - y5 A1 - x5 A2 + (2/3 - z5) A3 = - ½ (x5 + y5) a X + ½ 3½ (y5 - x5) a Y + (2/3 - z5) c Z (Cl-III) (6c) B23 = + (y5 - x5) A1 + y5 A2 + (1/3 - z5) A3 = + (y5 - ½ x5) a X + ½ 3½ x5 a Y + (1/3 - z5) c Z (Cl-III) (6c) B24 = + x5 A1 + (x5 - y5) A2 - z5 A3 = + (x5 - ½ y5) a X - ½ 3½ y5 a Y - z5 c Z (Cl-III) (6c)

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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).