Crystal Lattice Structures:	Creation Date: 27 Jun 2006
	Last Modified: 27 Jun 2006

The BaS₃ 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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• Not to be confused with the other BaS₃ (D0₁₇) structure, which has space group P42₁m (#113).
• The experimentally determined coordinates list
  z₁ = 0.00
  z₂ = 0.00
  x₃ = 0.25
  y₃ = 0.25
  z₃ = 0.00
  x₄ = 0.25
  y₄ = 0.50
  z₄ = 0.00 ,
  but other values are allowed. To illustrate this, the coordinate file has coordinates slightly offset from the values above.

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• Prototype: BaS₃
• Pearson Symbol: oP16
• Strukturbericht Designation: None
• Space Group: P2₁2₁2 (Cartesian and lattice coordinate listings available)
• Number: 18
• Reference: Pearson's Handbook, Vol. II, p. 1701.
• Other Compounds with this Structure: None
• Primitive Vectors:

  A1	=	a X
  A2	=	b Y
  A3	=	c Z

• Basis Vectors:

  B1	=	+ z1 A3	=	+ z1 c Z	(Ba-I)	(2a)
  B2	=	+ ½ A1 + ½ A2 - z1 A3	=	+ ½ a X + ½ b Y - z1 c Z	(Ba-I)	(2a)
  B3	=	+ ½ A2 + z2 A3	=	+ ½ b Y + z2 c Z	(Ba-II)	(2b)
  B4	=	+ ½ A1 - z2 A3	=	+ ½ a X - z2 c Z	(Ba-II)	(2b)
  B5	=	+ x3 A1 + y3 A2 + z3 A3	=	+ x3 a X + y3 b Y + z3 c Z	(S-I)	(4c)
  B6	=	- x3 A1 - y3 A2 + z3 A3	=	- x3 a X - y3 b Y + z3 c Z	(S-I)	(4c)
  B7	=	+ (½ - x3) A1 + (½ + y3) A2 - z3 A3	=	+ (½ - x3) a X + (½ + y3) b Y - z3 c Z	(S-I)	(4c)
  B8	=	+ (½ + x3) A1 + (½ - y3) A2 - z3 A3	=	+ (½ + x3) a X + (½ - y3) b Y - z3 c Z	(S-I)	(4c)
  B9	=	+ x4 A1 + y4 A2 + z4 A3	=	+ x4 a X + y4 b Y + z4 c Z	(S-II)	(4c)
  B10	=	- x4 A1 - y4 A2 + z4 A3	=	- x4 a X - y4 b Y + z4 c Z	(S-II)	(4c)
  B11	=	+ (½ - x4) A1 + (½ + y4) A2 - z4 A3	=	+ (½ - x4) a X + (½ + y4) b Y - z4 c Z	(S-II)	(4c)
  B12	=	+ (½ + x4) A1 + (½ - y4) A2 - z4 A3	=	+ (½ + x4) a X + (½ - y4) b Y - z4 c Z	(S-II)	(4c)
  B13	=	+ x5 A1 + y5 A2 + z5 A3	=	+ x5 a X + y5 b Y + z5 c Z	(S-III)	(4c)
  B14	=	- x5 A1 - y5 A2 + z5 A3	=	- x5 a X - y5 b Y + z5 c Z	(S-III)	(4c)
  B15	=	+ (½ - x5) A1 + (½ + y5) A2 - z5 A3	=	+ (½ - x5) a X + (½ + y5) b Y - z5 c Z	(S-III)	(4c)
  B16	=	+ (½ + x5) A1 + (½ - y5) A2 - z5 A3	=	+ (½ + x5) a X + (½ - y5) b Y - z5 c Z	(S-III)	(4c)

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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).