Crystal Lattice Structures:	Creation Date:  8 May 2001
	Last Modified: 21 Oct 2004

The MgB₂C₂ 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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• This structure was discovered by Wörle and Nesper in 1994. They billed it as
  
  ``A New Graphite-Related Refractory Compound''
  
  As such, we've moved it into the sp² section of the Carbon and Related Structures page.

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• Prototype: MgB₂C₂
• Pearson Symbol: oC80
• Space Group: Cmca (Cartesian and lattice coordinate listings available)
• Number: 64
• Primitive Vectors:

  A1	=	½ a X - ½ b Y
  A2	=	½ a X + ½ b Y
  A3	=	c Z

• Basis Vectors:

  B1	=	+ x1 A1 + x1 A2	=	+ x1 a X	(MgI)	(8d)
  B2	=	- x1 A1 - x1 A2	=	- x1 a X	(MgI)	(8d)
  B3	=	- (½ + x1) A1 + (½ - x1) A2 + ½ A3	=	- x1 a X + ½ b Y + ½ c Z	(MgI)	(8d)
  B4	=	- (½ - x1) A1 + (½ + x1) A2 + ½ A3	=	- x1 a X + ½ b Y + ½ c Z	(MgI)	(8d)
  B5	=	- y2 A1 + y2 A2 + z2 A3	=	+ y2 b Y + z2 c Z	(MgII)	(8f)
  B6	=	+ y2 A1 - y2 A2 - z2 A3	=	- y2 b Y - z2 c Z	(MgII)	(8f)
  B7	=	- (½ - y2) A1 + (½ - y2) A2 + (½ + z2) A3	=	+ (½ - y2) b Y + (½ + z2) c Z	(MgII)	(8f)
  B8	=	- (½ + y2) A1 + (½ + y2) A2 + (½ - z2) A3	=	+ (½ + y2) b Y + (½ - z2) c Z	(MgII)	(8f)
  B9	=	+ (¼ - y3) A1 + (¼ + y3) A2 + ¼ A3	=	+ ¼ a X + y3 b Y + ¼ c Z	(BI)	(8e)
  B10	=	+ (¾ + y3) A1 + (¾ - y3) A2 + ¾ A3	=	+ ¾ a X - y3 b Y + ¾ c Z	(BI)	(8e)
  B11	=	+ (¼ + y3) A1 + (¼ - y3) A2 + ¾ A3	=	+ ¼ a X - y3 b Y + ¾ c Z	(BI)	(8e)
  B12	=	+ (¾ - y3) A1 + (¾ + y3) A2 + ¼ A3	=	+ ¾ a X + y3 b Y + ¼ c Z	(BI)	(8e)
  B13	=	- y4 A1 + y4 A2 + z4 A3	=	+ y4 b Y + z4 c Z	(BII)	(8f)
  B14	=	+ y4 A1 - y4 A2 - z4 A3	=	- y4 b Y - z4 c Z	(BII)	(8f)
  B15	=	- (½ - y4) A1 + (½ - y4) A2 + (½ + z4) A3	=	+ (½ - y4) b Y + (½ + z4) c Z	(BII)	(8f)
  B16	=	- (½ + y4) A1 + (½ + y4) A2 + (½ - z4) A3	=	+ (½ + y4) b Y + (½ - z4) c Z	(BII)	(8f)
  B17	=	+ (x5 - y5) A1 + (x5 + y5) A2 + z5 A3	=	+ x5 a X + y5 b Y + z5 c Z	(BIII)	(16g)
  B18	=	+ (y5 - x5) A1 - (x5 + y5) A2 - z5 A3	=	- x5 a X - y5 b Y - z5 c Z	(BIII)	(16g)
  B19	=	- (½ + x5 - y5) A1 + (½ - x5 - y5) A2 + (½ + z5) A3	=	- x5 a X + (½ - y5) b Y + (½ + z5) c Z	(BIII)	(16g)
  B20	=	- (½ - x5 + y5) A1 + (½ + x5 + y5) A2 + (½ - z5) A3	=	+ x5 a X + (½ + y5) b Y + (½ - z5) c Z	(BIII)	(16g)
  B21	=	- (½ + x5 + y5) A1 + (½ - x5 + y5) A2 + (½ - z5) A3	=	- x5 a X + (½ + y5) b Y + (½ - z5) c Z	(BIII)	(16g)
  B22	=	- (½ - x5 - y5) A1 + (½ + x5 - y5) A2 + (½ + z5) A3	=	+ x5 a X + (½ - y5) b Y + (½ + z5) c Z	(BIII)	(16g)
  B23	=	+ (x5 + y5) A1 + (x5 - y5) A2 - z5 A3	=	+ x5 a X - y5 b Y - z5 c Z	(BIII)	(16g)
  B24	=	- (x5 + y5) A1 + (y5 - x5) A2 + z5 A3	=	- x5 a X + y5 b Y + z5 c Z	(BIII)	(16g)
  B25	=	+ (¼ - y6) A1 + (¼ + y6) A2 + ¼ A3	=	+ ¼ a X + y6 b Y + ¼ c Z	(CI)	(8e)
  B26	=	+ (¾ + y6) A1 + (¾ - y6) A2 + ¾ A3	=	+ ¾ a X - y6 b Y + ¾ c Z	(CI)	(8e)
  B27	=	+ (¼ + y6) A1 + (¼ - y6) A2 + ¾ A3	=	+ ¼ a X - y6 b Y + ¾ c Z	(CI)	(8e)
  B28	=	+ (¾ - y6) A1 + (¾ + y6) A2 + ¼ A3	=	+ ¾ a X + y6 b Y + ¼ c Z	(CI)	(8e)
  B29	=	- y7 A1 + y7 A2 + z7 A3	=	+ y7 b Y + z7 c Z	(CII)	(8f)
  B30	=	+ y7 A1 - y7 A2 - z7 A3	=	- y7 b Y - z7 c Z	(CII)	(8f)
  B31	=	- (½ - y7) A1 + (½ - y7) A2 + (½ + z7) A3	=	+ (½ - y7) b Y + (½ + z7) c Z	(CII)	(8f)
  B32	=	- (½ + y7) A1 + (½ + y7) A2 + (½ - z7) A3	=	+ (½ + y7) b Y + (½ - z7) c Z	(CII)	(8f)
  B33	=	+ (x8 - y8) A1 + (x8 + y8) A2 + z8 A3	=	+ x8 a X + y8 b Y + z8 c Z	(CIII)	(16g)
  B34	=	+ (y8 - x8) A1 - (x8 + y8) A2 - z8 A3	=	- x8 a X - y8 b Y - z8 c Z	(CIII)	(16g)
  B35	=	- (½ + x8 - y8) A1 + (½ - x8 - y8) A2 + (½ + z8) A3	=	- x8 a X + (½ - y8) b Y + (½ + z8) c Z	(CIII)	(16g)
  B36	=	- (½ - x8 + y8) A1 + (½ + x8 + y8) A2 + (½ - z8) A3	=	+ x8 a X + (½ + y8) b Y + (½ - z8) c Z	(CIII)	(16g)
  B37	=	- (½ + x8 + y8) A1 + (½ - x8 + y8) A2 + (½ - z8) A3	=	- x8 a X + (½ + y8) b Y + (½ - z8) c Z	(CIII)	(16g)
  B38	=	- (½ - x8 - y8) A1 + (½ + x8 - y8) A2 + (½ + z8) A3	=	+ x8 a X + (½ - y8) b Y + (½ + z8) c Z	(CIII)	(16g)
  B39	=	+ (x8 + y8) A1 + (x8 - y8) A2 - z8 A3	=	+ x8 a X - y8 b Y - z8 c Z	(CIII)	(16g)
  B40	=	- (x8 + y8) A1 + (y8 - x8) A2 + z8 A3	=	- x8 a X + y8 b Y + z8 c Z	(CIII)	(16g)

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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).