View EntryDate of entry : 06/04/2017

Ordered vacancy distribution in 2/1 mullite: A superspace model
Klar, Paul Benjamin; de la Pinta, Noelia; Lopez, Gabriel Alejandro; Etxebarria, Inigo; Breczweski, Tomasz; Madariaga, Gotzon Acta Crystallographica Section B ()

[ B-IncStrDB ID: 13172EtfBj9 ]
 
Submitted by : Luis Elcoro [UPV/EHU]CIF File

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I

Chemical Properties

Common Name: Mullite   [Help]
Structural Formula Sum: Al4.847 O9.577 Si1.153   [Help]
Weight: 316.4 Daltons  [Help]

  •  Additional Chemical Information   

Crystallographic Properties

a: 7.5817(6) Å  [Help]
b: 7.6752(7) Å  [Help]
c: 2.8843(3) Å  [Help]
α: 90 °  [Help]
β: 90 °  [Help]
γ: 90 °  [Help]
Volume: 167.84(3) 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: 1.06 &mm;  [Help]
Description of the crystal: irregularly shaped block   [Help]
Absorption-correction type: numerical   [Help]
Minimum transmission factor: 0.965   [Help]
Maximum transmission factor: 0.981   [Help]
Intensity Measure Temperature: 293 K  [Help]
Radiation Type: Mo Kα   [Help]
Radiation Wavelength: 0.71069 Å  [Help]
Radiation source: GeniX 3D Microfocus Source   [Help]
Area detector resolution: 5.8   [Help]
Intensities measure method: integration technique, STOE X-Area   [Help]
Total measured intensities #: 3095   [Help]

  •  Additional Experimental Information   

Refinement Properties

Total # of reflections: 864   [Help]
# of observed reflections: 516   [Help]
Residual factor for the observed reflns.: 0.0354   [Help]

  •  Additional Refinement Information   

Diffraction Data

Intensity Measure Temperature: 293 K  [Help]
Radiation source: GeniX 3D Microfocus Source   [Help]
Nature of the radiation: x-ray   [Help]
Radiation Wavelength: 0.71069 Å  [Help]
_diffrn_measurement_device_type: STOE Stadi Vari   [Help]
Class of the radiation detector: DECTRIS Pilatus 100K   [Help]

  •  Additional Diffraction Data Information   


  •  Reference Structure Information   

  •  Modulation Parameters (Tables)   

  •  Modulation Parameters (Atom Sites Summary)   

II

Chemical Properties

Common Name: 2/1 Mullite   [Help]
Structural Formula Sum: Al4.8 O9.6 Si1.2   [Help]

Crystallographic Properties

a: 75.817(6) Å  [Help]
b: 7.6752(7) Å  [Help]
c: 5.7686(3) Å  [Help]
α: 90 °  [Help]
β: 90 °  [Help]
γ: 90 °  [Help]
Volume: 3356.8(4) Å3  [Help]
Crystal System: orthorhombic   [Help]
Space Group Name (H-M): B b 21 m   [Help]

Symmetry operations of the space group [Help]   

Number of Formula Units: 1   [Help]


  •  Reference Structure Information