Crystal Lattice Structures:	Creation Date: 23 Sep 2000
	Last Modified: 21 Oct 2004

Si₄₆ Clathrate

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• Silicon clathrates are open structures of pentagonal dodecahedra connected so that all of the silicon atoms have sp³ bonding. In nature these structures are stabilized by alkali impurity atoms. This structure and the Si₃₄ structure are proposed ``pure'' silicon clathrate structures. For more information about these structures and their possible stability, see G. B. Adams, M. O'Keeffe A. A. Demkov, O. F. Sankey, and Y.-M. Huang, Phys. Rev. B 49, 8048-8053 (1994).
• 28 March 2003: Previously, the y and z internal coordinates for basis vectors B₃₅ - B₄₆ were reversed. The positions given in the atomic position file and in the figures were always correct.

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• Prototype: Si₄₆ Clathrate
• Pearson Symbol: cP46
• Space Group: Pm3n (Cartesian and lattice coordinate listings available)
• Number: 223
• Reference: G. B. Adams et al., Phys. Rev. B 49, 8048 (1994).
• Primitive Vectors:

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

• Basis Vectors:

  B1	=	+ ¼ a X + ½ a Y	(Si)	(6d)
  B2	=	+ ¼ a Y + ½ a Z	(Si)	(6d)
  B3	=	+ ½ a X + ¼ a Z	(Si)	(6d)
  B4	=	+ ¾ a X + ½ a Y	(Si)	(6d)
  B5	=	+ ¾ a Y + ½ a Z	(Si)	(6d)
  B6	=	+ ½ a X + ¾ a Z	(Si)	(6d)
  B7	=	+ x a X + x a Y + x a Z	(Si)	(16i)
  B8	=	+ x a X - x a Y - x a Z	(Si)	(16i)
  B9	=	- x a X + x a Y - x a Z	(Si)	(16i)
  B10	=	- x a X - x a Y + x a Z	(Si)	(16i)
  B11	=	- x a X - x a Y - x a Z	(Si)	(16i)
  B12	=	- x a X + x a Y + x a Z	(Si)	(16i)
  B13	=	+ x a X - x a Y + x a Z	(Si)	(16i)
  B14	=	+ x a X + x a Y - x a Z	(Si)	(16i)
  B15	=	+ (½ + x) a X + (½ + x) a Y + (½ + x) a Z	(Si)	(16i)
  B16	=	+ (½ + x) a X + (½ - x) a Y + (½ - x) a Z	(Si)	(16i)
  B17	=	+ (½ - x) a X + (½ + x) a Y + (½ - x) a Z	(Si)	(16i)
  B18	=	+ (½ - x) a X + (½ - x) a Y + (½ + x) a Z	(Si)	(16i)
  B19	=	+ (½ - x) a X + (½ - x) a Y + (½ - x) a Z	(Si)	(16i)
  B20	=	+ (½ - x) a X + (½ + x) a Y + (½ + x) a Z	(Si)	(16i)
  B21	=	+ (½ + x) a X + (½ - x) a Y + (½ + x) a Z	(Si)	(16i)
  B22	=	+ (½ + x) a X + (½ + x) a Y + (½ - x) a Z	(Si)	(16i)
  B23	=	+ y a Y + z a Z	(Si)	(24k)
  B24	=	+ z a X + y a Z	(Si)	(24k)
  B25	=	+ y a X + z a Y	(Si)	(24k)
  B26	=	- y a Y + z a Z	(Si)	(24k)
  B27	=	+ z a X - y a Z	(Si)	(24k)
  B28	=	- y a X + z a Y	(Si)	(24k)
  B29	=	+ y a Y - z a Z	(Si)	(24k)
  B30	=	- z a X + y a Z	(Si)	(24k)
  B31	=	+ y a X - z a Y	(Si)	(24k)
  B32	=	- y a Y - z a Z	(Si)	(24k)
  B33	=	- z a X - y a Z	(Si)	(24k)
  B34	=	- y a X - z a Y	(Si)	(24k)
  B35	=	+ ½ a X + (½ + z) a Y + (½ + y) a Z	(Si)	(24k)
  B36	=	+ (½ + y) a X + ½ a Y + (½ + z) a Z	(Si)	(24k)
  B37	=	+ (½ + z) a X + (½ + y) a Y + ½ a Z	(Si)	(24k)
  B38	=	+ ½ a X + (½ - z) a Y + (½ + y) a Z	(Si)	(24k)
  B39	=	+ (½ + y) a X + ½ a Y + (½ - z) a Z	(Si)	(24k)
  B40	=	+ (½ - z) a X + (½ + y) a Y + ½ a Z	(Si)	(24k)
  B41	=	+ ½ a X + (½ + z) a Y + (½ - y) a Z	(Si)	(24k)
  B42	=	+ (½ - y) a X + ½ a Y + (½ + z) a Z	(Si)	(24k)
  B43	=	+ (½ + z) a X + (½ - y) a Y + ½ a Z	(Si)	(24k)
  B44	=	+ ½ a X + (½ - z) a Y + (½ - y) a Z	(Si)	(24k)
  B45	=	+ (½ - y) a X + ½ a Y + (½ - z) a Z	(Si)	(24k)
  B46	=	+ (½ - z) a X + (½ - y) a Y + ½ a Z	(Si)	(24k)

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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).