View EntryDate of entry : 08/11/2010

(3+2)-dimensional superspace approach to the structure of the incommensurate intergrowth compound: (SbS)1.15TiS2
Ren, Y.; Meetsma, A.; Petricek, V.; van Smaalen, S.; Wiegers, G.A. Acta Cryst. B51 275 - 287 (1995)

[ B-IncStrDB ID: 1562EM00WH ]
 
Submitted by : System [B-IncStrDB]CIF File

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W-Matrix :: 1 : TiS2

1 0 0 0 0
0 1 0 0 0
0 0 1 0 0
0 0 0 1 0
0 0 0 0 1

W-Matrix :: 2 : SbS

0 0 0 1 0
0 1 0 0 0
0 0 1 0 0
1 0 0 0 0
0 0 0 0 1

1012989034_0_REFRNCE (reference structure (Global data))

Chemical Properties

Structural Formula: (SbS)1.15TiS2   [Help]




1012989034_1_REFRNCE (reference structure (TiS2))

Chemical Properties

Structural Formula: (SbS)1.15TiS2   [Help]




1012989034_2_REFRNCE (reference structure (SbS))

Chemical Properties

Structural Formula: (SbS)1.15TiS2   [Help]




1012989034_0_MOD (modulated structure (Global data))

Chemical Properties

Structural Formula: (SbS)1.15TiS2   [Help]

Crystallographic Properties

Symmetry Name: P-1   [Help]

Refinement Properties

# of observed reflections: 2483   [Help]
Residual factor for the observed reflns.: 0.062   [Help]

  •  Additional Refinement Information   



  •  Refinement Summary   


1012989034_1_MOD (modulated structure (TiS2))

Chemical Properties

Structural Formula: (SbS)1.15TiS2   [Help]

Crystallographic Properties

a: 3.403(1) Å  [Help]
b: 5.911(1) Å  [Help]
c: 11.385(1) Å  [Help]
α: 84.39(1) °  [Help]
β: 82.817(8) °  [Help]
γ: 90.01(1) °  [Help]
Symmetry Name: P-1   [Help]

Refinement Properties

# of observed reflections: 802   [Help]
Residual factor for the observed reflns.: 0.046   [Help]

  •  Additional Refinement Information   


  •  Reference Structure Information   

  •  Refinement Summary   


1012989034_2_MOD (modulated structure (SbS))

Chemical Properties

Structural Formula: (SbS)1.15TiS2   [Help]

Crystallographic Properties

a: 5.908(2) Å  [Help]
b: 5.5936(2) Å  [Help]
c: 11.311(1) Å  [Help]
α: 83.981(8) °  [Help]
β: 85.87(1) °  [Help]
γ: 84.06(1) °  [Help]
Symmetry Name: P-1   [Help]

  •  Additional Crystal Information   

Refinement Properties

# of observed reflections: 1547   [Help]
Residual factor for the observed reflns.: 0.073   [Help]

  •  Additional Refinement Information   


  •  Reference Structure Information   

  •  Modulation Parameters (Tables)   

  •  Refinement Summary   

  •  Modulation Parameters (Atom Sites Summary)