View EntryDate of entry : 19/08/2016

The enigma of labradorite feldspar with incommensurately modulated structure, solved
Shiyun, Jin; Huifang; Xu, American Mineralogist ()

[ B-IncStrDB ID: 12332EsoNTb ]
 
Submitted by : Luis Elcoro [UPV/EHU]CIF File

I_Modulated_Structure

Chemical Properties

Common Name: labradorite_An51   [Help]
Structural Formula Sum: Ca0.518 Na0.482 Al1.518 Si2.482 O8   [Help]
Weight: 270.5 Daltons  [Help]

  •  Additional Chemical Information   

Crystallographic Properties

a: 8.1668(10) Å  [Help]
b: 12.8509(10) Å  [Help]
c: 14.2086(2) Å  [Help]
α: 93.5802(6) °  [Help]
β: 116.23(9) °  [Help]
γ: 89.8396(13) °  [Help]
Volume: 1334.53(3) Å3  [Help]
Crystal System: triclinic   [Help]
Space Group Name: X-1(αβγ)0   [Help]
Number of Formula Units: 8   [Help]

  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 1.26 &mm;  [Help]
Description of the crystal: irragular shaped   [Help]
Absorption-correction type: analytical   [Help]
Minimum transmission factor: 0.9252   [Help]
Maximum transmission factor: 0.9582   [Help]
Intensity Measure Temperature: 293 K  [Help]
Radiation Type: Mo Kα   [Help]
Radiation Wavelength: 0.71073 Å  [Help]
Radiation source: Bruker Microfocus   [Help]
Total measured intensities #: 40659   [Help]

  •  Additional Experimental Information   

Refinement Properties

Total # of reflections: 10168   [Help]
# of observed reflections: 5124   [Help]
Residual factor for the observed reflns.: 0.0235   [Help]

  •  Additional Refinement Information   

Diffraction Data

Intensity Measure Temperature: 293 K  [Help]
Radiation source: Bruker Microfocus   [Help]
Nature of the radiation: x-ray   [Help]
Radiation Wavelength: 0.71073 Å  [Help]
_diffrn_radiation_monochromator: graphite   [Help]
_diffrn_measurement_device_type: Bruker CCD   [Help]
Class of the radiation detector: ApexII   [Help]

  •  Additional Diffraction Data Information   


  •  Reference Structure Information   

  •  Modulation Parameters (Tables)   

  •  Modulation Parameters (Atom Sites Summary)   

II_Average_Structure

Chemical Properties

Common Name: labradorite_An51   [Help]
Structural Formula Sum: Ca0.522 Na0.478 Al1.522 Si2.478 O8   [Help]
Weight: 270.567 Daltons  [Help]

  •  Additional Chemical Information   

Crystallographic Properties

a: 8.1668(10) Å  [Help]
b: 12.8509(10) Å  [Help]
c: 7.1043(10) Å  [Help]
α: 93.5802(6) °  [Help]
β: 116.23(9) °  [Help]
γ: 89.8396(13) °  [Help]
Volume: 667.263(14) Å3  [Help]
Crystal System: triclinic   [Help]
Space Group Name (H-M): C-1   [Help]

Symmetry operations of the space group [Help]   

Number of Formula Units: 4   [Help]
  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 1.248 &mm;  [Help]
Description of the crystal: irragular shaped   [Help]
Absorption-correction type: analytical   [Help]
Minimum transmission factor: 0.9252   [Help]
Maximum transmission factor: 0.9582   [Help]
Intensity Measure Temperature: 293 K  [Help]
Radiation Type: Mo Kα   [Help]
Radiation Wavelength: 0.71073 Å  [Help]
Radiation source: X-ray tube   [Help]
Total measured intensities #: 8136   [Help]

  •  Additional Experimental Information   

Refinement Properties

Total # of reflections: 2033   [Help]
# of observed reflections: 1842   [Help]
Residual factor for the observed reflns.: 0.0244   [Help]

  •  Additional Refinement Information   

Diffraction Data

Intensity Measure Temperature: 293 K  [Help]
Radiation source: X-ray tube   [Help]
Nature of the radiation: X-ray   [Help]
Radiation Wavelength: 0.71073 Å  [Help]
_diffrn_radiation_monochromator: graphite   [Help]
_diffrn_measurement_device_type: Bruker CCD   [Help]
Class of the radiation detector: ApexII   [Help]

  •  Additional Diffraction Data Information   


  •  Reference Structure Information   

  •  Modulation Parameters (Tables)   


section_1_I-1_t0.00

Crystallographic Properties

a: 8.1668(1) Å  [Help]
b: 12.8509(15) Å  [Help]
c: 14.2086(19) Å  [Help]
α: 93.5804(14) °  [Help]
β: 116.23(17) °  [Help]
γ: 89.8396(13) °  [Help]
Space Group Name (H-M): I -1   [Help]

Symmetry operations of the space group [Help]   


  •  Reference Structure Information   


section_2_I_1_t0.25

Crystallographic Properties

a: 8.1668(1) Å  [Help]
b: 12.8509(15) Å  [Help]
c: 14.2086(19) Å  [Help]
α: 93.5804(14) °  [Help]
β: 116.23(17) °  [Help]
γ: 89.8396(13) °  [Help]
Space Group Name (H-M): I 1   [Help]

Symmetry operations of the space group [Help]   


  •  Reference Structure Information   


section_3_I-1_t0.50

Crystallographic Properties

a: 8.1668(1) Å  [Help]
b: 12.8509(15) Å  [Help]
c: 14.2086(19) Å  [Help]
α: 93.5804(14) °  [Help]
β: 116.23(17) °  [Help]
γ: 89.8396(13) °  [Help]
Space Group Name (H-M): I -1   [Help]

Symmetry operations of the space group [Help]   


  •  Reference Structure Information