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

The CrCl₃ (D0₄) Crystal 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)

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• 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.

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• 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: 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).