View EntryDate of entry : 19/06/2018

Exploiting superspace to clarify vacancy and Al/Si ordering in mullite
Klar, Paul Benjamin; Etxebarria, Inigo; Madariaga, Gotzon IUCrJ ()

[ B-IncStrDB ID: 13462ERV71a ]
 
Submitted by : Luis Elcoro [UPV/EHU]CIF File

SA1

Chemical Properties

Common Name: Mullite   [Help]
Structural Formula Sum: Al4.857 O9.571 Si1.143   [Help]
Weight: 316.3 Daltons  [Help]

  •  Additional Chemical Information   

Crystallographic Properties

a: 7.5787(7) Å  [Help]
b: 7.6707(4) Å  [Help]
c: 2.8836(10) Å  [Help]
α: 90 °  [Help]
β: 90 °  [Help]
γ: 90 °  [Help]
Volume: 167.635(19) Å3  [Help]
Crystal System: orthorhombic   [Help]
Space Group Name: Pbam(α01/2)0ss   [Help]
Number of Formula Units: 1   [Help]

  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 1.08 &mm;  [Help]
Description of the crystal: irregularly shaped block   [Help]
Absorption-correction type: multi-scan   [Help]
Minimum transmission factor: 0.834   [Help]
Maximum transmission factor: 1   [Help]
Intensity Measure Temperature: 293 K  [Help]
Radiation Type: synchrotron   [Help]
Radiation Wavelength: 0.7231 Å  [Help]
Radiation source: synchrotron   [Help]
Area detector resolution: 5.8   [Help]
Intensities measure method: ω scans   [Help]
Total measured intensities #: 3363   [Help]

  •  Additional Experimental Information   

Refinement Properties

Total # of reflections: 678   [Help]
# of observed reflections: 555   [Help]
Residual factor for the observed reflns.: 0.0371   [Help]

  •  Additional Refinement Information   

Diffraction Data

Intensity Measure Temperature: 293 K  [Help]
Radiation source: synchrotron   [Help]
Nature of the radiation: x-ray   [Help]
Radiation Wavelength: 0.7231 Å  [Help]
_diffrn_radiation_monochromator: synchrotron   [Help]
_diffrn_measurement_device_type: dectris-CrysAlisPro-abstract goniometer imported dectris images   [Help]
Class of the radiation detector: CCD plate   [Help]

  •  Additional Diffraction Data Information   


  •  Reference Structure Information   

  •  Modulation Parameters (Tables)   

  •  Modulation Parameters (Atom Sites Summary)   

SA2

Chemical Properties

Common Name: Mullite   [Help]
Structural Formula Sum: Al4.832 O9.584 Si1.168   [Help]
Weight: 316.5 Daltons  [Help]

Crystallographic Properties

a: 7.577(2) Å  [Help]
b: 7.6727(18) Å  [Help]
c: 2.8804(10) Å  [Help]
α: 90 °  [Help]
β: 90 °  [Help]
γ: 90 °  [Help]
Volume: 167.46(8) Å3  [Help]
Crystal System: orthorhombic   [Help]
Space Group Name: Pbam(α01/2)0ss   [Help]
Number of Formula Units: 1   [Help]

  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 1.082 &mm;  [Help]
Description of the crystal: irregularly shaped block   [Help]
Absorption-correction type: multi-scan   [Help]
Minimum transmission factor: 0.761   [Help]
Maximum transmission factor: 1   [Help]
Intensity Measure Temperature: 293 K  [Help]
Radiation Type: synchrotron   [Help]
Radiation Wavelength: 0.7231 Å  [Help]
Radiation source: synchrotron   [Help]
Intensities measure method: ω scans   [Help]
Total measured intensities #: 3079   [Help]

  •  Additional Experimental Information   

Refinement Properties

Total # of reflections: 768   [Help]
# of observed reflections: 544   [Help]
Residual factor for the observed reflns.: 0.0312   [Help]

  •  Additional Refinement Information   

Diffraction Data

Intensity Measure Temperature: 293 K  [Help]
Radiation source: synchrotron   [Help]
Nature of the radiation: x-ray   [Help]
Radiation Wavelength: 0.7231 Å  [Help]
_diffrn_radiation_monochromator: synchrotron   [Help]
_diffrn_measurement_device_type: dectris-CrysAlisPro-abstract goniometer imported dectris images   [Help]
Class of the radiation detector: CCD plate   [Help]

  •  Additional Diffraction Data Information   


  •  Reference Structure Information   

  •  Modulation Parameters (Tables)   

  •  Modulation Parameters (Atom Sites Summary)   

SA3

Chemical Properties

Structural Formula Sum: Al4.868 O9.566 Si1.132   [Help]
Weight: 316.2 Daltons  [Help]

Crystallographic Properties

a: 7.5768(13) Å  [Help]
b: 7.676(16) Å  [Help]
c: 2.8833(12) Å  [Help]
α: 90 °  [Help]
β: 90 °  [Help]
γ: 90 °  [Help]
Volume: 167.69(8) Å3  [Help]
Crystal System: orthorhombic   [Help]
Space Group Name: Pbam(α01/2)0ss   [Help]
Number of Formula Units: 1   [Help]

  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 1.079 &mm;  [Help]
Description of the crystal: irregularly shaped block   [Help]
Absorption-correction type: multi-scan   [Help]
Minimum transmission factor: 0.585   [Help]
Maximum transmission factor: 1   [Help]
Intensity Measure Temperature: 293 K  [Help]
Radiation Type: synchrotron   [Help]
Radiation Wavelength: 0.7231 Å  [Help]
Radiation source: synchrotron   [Help]
Intensities measure method: ω scans   [Help]
Total measured intensities #: 3299   [Help]

  •  Additional Experimental Information   

Refinement Properties

Total # of reflections: 667   [Help]
# of observed reflections: 382   [Help]
Residual factor for the observed reflns.: 0.0374   [Help]

  •  Additional Refinement Information   

Diffraction Data

Intensity Measure Temperature: 293 K  [Help]
Radiation source: synchrotron   [Help]
Nature of the radiation: x-ray   [Help]
Radiation Wavelength: 0.7231 Å  [Help]
_diffrn_radiation_monochromator: synchrotron   [Help]
_diffrn_measurement_device_type: dectris-CrysAlisPro-abstract goniometer imported dectris images   [Help]
Class of the radiation detector: CCD plate   [Help]

  •  Additional Diffraction Data Information   


  •  Reference Structure Information   

  •  Modulation Parameters (Tables)   

  •  Modulation Parameters (Atom Sites Summary)   

QG

Chemical Properties

Common Name: Mullite   [Help]
Structural Formula Sum: Al4.853 O9.574 Si1.147   [Help]
Weight: 316.3 Daltons  [Help]

  •  Additional Chemical Information   

Crystallographic Properties

a: 7.577(2) Å  [Help]
b: 7.6738(19) Å  [Help]
c: 2.8823(10) Å  [Help]
α: 90 °  [Help]
β: 90 °  [Help]
γ: 90 °  [Help]
Volume: 167.59(8) Å3  [Help]
Crystal System: orthorhombic   [Help]
Space Group Name: Pbam(α01/2)0ss   [Help]
Number of Formula Units: 1   [Help]

  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 1.08 &mm;  [Help]
Description of the crystal: irregularly shaped block   [Help]
Absorption-correction type: multi-scan   [Help]
Minimum transmission factor: 0.569   [Help]
Maximum transmission factor: 1   [Help]
Intensity Measure Temperature: 293 K  [Help]
Radiation Type: synchrotron   [Help]
Radiation Wavelength: 0.7231 Å  [Help]
Radiation source: synchrotron   [Help]
Area detector resolution: 5.8   [Help]
Intensities measure method: ω scans   [Help]
Total measured intensities #: 3576   [Help]

  •  Additional Experimental Information   

Refinement Properties

Total # of reflections: 797   [Help]
# of observed reflections: 454   [Help]
Residual factor for the observed reflns.: 0.0252   [Help]

  •  Additional Refinement Information   

Diffraction Data

Intensity Measure Temperature: 293 K  [Help]
Radiation source: synchrotron   [Help]
Nature of the radiation: x-ray   [Help]
Radiation Wavelength: 0.7231 Å  [Help]
_diffrn_radiation_monochromator: synchrotron   [Help]
_diffrn_measurement_device_type: dectris-CrysAlisPro-abstract goniometer imported dectris images   [Help]
Class of the radiation detector: CCD plate   [Help]

  •  Additional Diffraction Data Information   


  •  Reference Structure Information   

  •  Modulation Parameters (Tables)   

  •  Modulation Parameters (Atom Sites Summary)