View EntryDate of entry : 13/01/2017

Incommensurate atomic density waves in the high-pressure IVb phase of barium
Arakcheeva, Alla; Bykov, Maxim; Bykova, Elena; Leonid Dubrovinsky, ; Phil Pattison, ; Vladimir Dmitriev, ; Gervais Chapuis, IUCrJ ()

[ B-IncStrDB ID: 13062EqEcIW ]
 
Submitted by : Luis Elcoro [UPV/EHU]CIF File

I

Chemical Properties

Common Name: Barium   [Help]
Structural Formula Sum: Ba   [Help]
Weight: 137.33 Daltons  [Help]

  •  Additional Chemical Information   

Crystallographic Properties

a: 11.608 Å  [Help]
b: 11.634 Å  [Help]
c: 4.634 Å  [Help]
α: 90 °  [Help]
β: 90 °  [Help]
γ: 90 °  [Help]
Volume: 625.81 Å3  [Help]
Crystal System: monoclinic   [Help]
Space Group Name: P21/b(0βγ)00   [Help]
Number of Formula Units: 16   [Help]

  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 5.845 &mm;  [Help]
Description of the crystal: isometric   [Help]
Absorption-correction type: multi-scan   [Help]
Minimum transmission factor: 0.58857   [Help]
Maximum transmission factor: 1   [Help]
Intensity Measure Temperature: 293 K  [Help]
Radiation Type: synchrotron   [Help]
Radiation Wavelength: 0.4151 Å  [Help]
Radiation source: synchrotron   [Help]
Intensities measure method: π scans   [Help]
Total measured intensities #: 20460   [Help]

  •  Additional Experimental Information   

Refinement Properties

Total # of reflections: 11275   [Help]
# of observed reflections: 399   [Help]
Residual factor for the observed reflns.: 0.0909   [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: 0.4151 Å  [Help]
_diffrn_radiation_monochromator: synchrotron   [Help]
_diffrn_measurement_device_type: MAR-CrysAlisPro-abstract goniometer: imported MAR 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)   

II

Chemical Properties

Common Name: Barium   [Help]
Structural Formula Sum: Ba   [Help]
Weight: 137.33 Daltons  [Help]

  •  Additional Chemical Information   

Crystallographic Properties

a: 11.6146 Å  [Help]
b: 11.6256 Å  [Help]
c: 4.6341 Å  [Help]
α: 90 °  [Help]
β: 90 °  [Help]
γ: 90 °  [Help]
Volume: 625.73 Å3  [Help]
Crystal System: monoclinic   [Help]
Space Group Name: P21/b(0βγ)00   [Help]
Number of Formula Units: 16   [Help]

  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 5.845 &mm;  [Help]
Description of the crystal: isometric   [Help]
Absorption-correction type: multi-scan   [Help]
Minimum transmission factor: 0.64359   [Help]
Maximum transmission factor: 1   [Help]
Intensity Measure Temperature: 293 K  [Help]
Radiation Type: synchrotron   [Help]
Radiation Wavelength: 0.4151 Å  [Help]
Radiation source: synchrotron   [Help]
Intensities measure method: π scans   [Help]
Total measured intensities #: 18897   [Help]

  •  Additional Experimental Information   

Refinement Properties

Total # of reflections: 11262   [Help]
# of observed reflections: 557   [Help]
Residual factor for the observed reflns.: 0.0989   [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: 0.4151 Å  [Help]
_diffrn_radiation_monochromator: synchrotron   [Help]
_diffrn_measurement_device_type: MAR-CrysAlisPro-abstract goniometer: imported MAR 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)   

III

Chemical Properties

Common Name: Barium   [Help]
Structural Formula Sum: Ba   [Help]
Weight: 137.3 Daltons  [Help]

  •  Additional Chemical Information   

Crystallographic Properties

a: 11.5313 Å  [Help]
b: 11.6527 Å  [Help]
c: 4.6109 Å  [Help]
α: 90 °  [Help]
β: 90 °  [Help]
γ: 90 °  [Help]
Volume: 619.57 Å3  [Help]
Crystal System: monoclinic   [Help]
Space Group Name: P21/b(0βγ)00   [Help]
Number of Formula Units: 16   [Help]

  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 5.903 &mm;  [Help]
Description of the crystal: isometric   [Help]
Absorption-correction type: multi-scan   [Help]
Minimum transmission factor: 0.57655   [Help]
Maximum transmission factor: 1   [Help]
Intensity Measure Temperature: 293 K  [Help]
Radiation Type: synchrotron   [Help]
Radiation Wavelength: 0.4151 Å  [Help]
Radiation source: synchrotron   [Help]
Intensities measure method: π scans   [Help]
Total measured intensities #: 18573   [Help]

  •  Additional Experimental Information   

Refinement Properties

Total # of reflections: 11105   [Help]
# of observed reflections: 629   [Help]
Residual factor for the observed reflns.: 0.0928   [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: 0.4151 Å  [Help]
_diffrn_radiation_monochromator: synchrotron   [Help]
_diffrn_measurement_device_type: MAR-CrysAlisPro-abstract goniometer: imported MAR 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)   

IV

Chemical Properties

Common Name: Barium   [Help]
Structural Formula Sum: Ba1   [Help]
Weight: 137.33 Daltons  [Help]

  •  Additional Chemical Information   

Crystallographic Properties

a: 11.5457 Å  [Help]
b: 11.5882 Å  [Help]
c: 4.599 Å  [Help]
α: 90 °  [Help]
β: 90 °  [Help]
γ: 90 °  [Help]
Volume: 615.318 Å3  [Help]
Crystal System: monoclinic   [Help]
Space Group Name: P21/b(0βγ)00   [Help]
Number of Formula Units: 16   [Help]

  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 5.944 &mm;  [Help]
Description of the crystal: isometric   [Help]
Absorption-correction type: multi-scan   [Help]
Minimum transmission factor: 0.26827   [Help]
Maximum transmission factor: 1   [Help]
Intensity Measure Temperature: 293 K  [Help]
Radiation Type: synchrotron   [Help]
Radiation Wavelength: 0.4151 Å  [Help]
Radiation source: synchrotron   [Help]
Intensities measure method: π scans   [Help]
Total measured intensities #: 15553   [Help]

  •  Additional Experimental Information   

Refinement Properties

Total # of reflections: 9627   [Help]
# of observed reflections: 714   [Help]
Residual factor for the observed reflns.: 0.1531   [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: 0.4151 Å  [Help]
_diffrn_radiation_monochromator: synchrotron   [Help]
_diffrn_measurement_device_type: MAR-CrysAlisPro-abstract goniometer: imported MAR 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)   

V

Chemical Properties

Common Name: Barium   [Help]
Structural Formula Sum: Ba   [Help]
Weight: 137.3 Daltons  [Help]

  •  Additional Chemical Information   

Crystallographic Properties

a: 11.4996 Å  [Help]
b: 11.5527 Å  [Help]
c: 4.6035 Å  [Help]
α: 90 °  [Help]
β: 90 °  [Help]
γ: 90 °  [Help]
Volume: 611.581 Å3  [Help]
Crystal System: monoclinic   [Help]
Space Group Name: P21/b(0βγ)00   [Help]
Number of Formula Units: 16   [Help]

  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 5.981 &mm;  [Help]
Description of the crystal: isometric   [Help]
Absorption-correction type: multi-scan   [Help]
Minimum transmission factor: 0.21175   [Help]
Maximum transmission factor: 1   [Help]
Intensity Measure Temperature: 293 K  [Help]
Radiation Type: synchrotron   [Help]
Radiation Wavelength: 0.4151 Å  [Help]
Radiation source: synchrotron   [Help]
Intensities measure method: π scans   [Help]
Total measured intensities #: 18450   [Help]

  •  Additional Experimental Information   

Refinement Properties

Total # of reflections: 11065   [Help]
# of observed reflections: 515   [Help]
Residual factor for the observed reflns.: 0.1441   [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: 0.4151 Å  [Help]
_diffrn_radiation_monochromator: synchrotron   [Help]
_diffrn_measurement_device_type: MAR-CrysAlisPro-abstract goniometer: imported MAR 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)   

VI

Chemical Properties

Common Name: Barium   [Help]
Structural Formula Sum: Ba1   [Help]
Weight: 137.3 Daltons  [Help]

  •  Additional Chemical Information   

Crystallographic Properties

a: 11.439(3) Å  [Help]
b: 11.53(7) Å  [Help]
c: 4.5937(14) Å  [Help]
α: 90 °  [Help]
β: 90 °  [Help]
γ: 90 °  [Help]
Volume: 605.9(4) Å3  [Help]
Crystal System: monoclinic   [Help]
Space Group Name: P21/b(0βγ)00   [Help]
Number of Formula Units: 16   [Help]

  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 6.037 &mm;  [Help]
Description of the crystal: isometric   [Help]
Absorption-correction type: multi-scan   [Help]
Minimum transmission factor: 0.52126   [Help]
Maximum transmission factor: 1   [Help]
Intensity Measure Temperature: 293 K  [Help]
Radiation Type: synchrotron   [Help]
Radiation Wavelength: 0.4151 Å  [Help]
Radiation source: synchrotron   [Help]
Intensities measure method: π scans   [Help]
Total measured intensities #: 15944   [Help]

  •  Additional Experimental Information   

Refinement Properties

Total # of reflections: 9728   [Help]
# of observed reflections: 643   [Help]
Residual factor for the observed reflns.: 0.0966   [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: 0.4151 Å  [Help]
_diffrn_radiation_monochromator: synchrotron   [Help]
_diffrn_measurement_device_type: MAR-CrysAlisPro-abstract goniometer: imported MAR 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)