View EntryDate of entry : 03/04/2017

Incommensurately modulated twin structure of nyerereite Na1.64 K0.36 Ca(CO3)2
Bolotina, N. D.; Gavryushkin, P. N.; Korsakov, A. V.; Rashchenko, S. V.; Seryotkin, Y. V.; Golovin, A. V.; Moine, B. N.; Zaitsev, A. N.; Litasov, K. D. Acta Crystallographica Section B 73 276 - 284 (2017)

[ B-IncStrDB ID: 13132EqHfCe ]
 
Submitted by : Luis Elcoro [UPV/EHU]CIF File

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I

Chemical Properties

Structural Formula Sum: C2 Ca1 K0.36 Na1.64 O6   [Help]
Weight: 211.9 Daltons  [Help]

Crystallographic Properties

a: 5.062(4) Å  [Help]
b: 8.79(7) Å  [Help]
c: 12.744(13) Å  [Help]
α: 90 °  [Help]
β: 90 °  [Help]
γ: 90 °  [Help]
Volume: 567.04(9) Å3  [Help]
Crystal System: orthorhombic   [Help]
Space Group Name: Cmcm(α00)00s   [Help]
Number of Formula Units: 4   [Help]

  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 1.465 &mm;  [Help]
Description of the crystal: prismatic   [Help]
Absorption-correction type: multi-scan   [Help]
Minimum transmission factor: 0.823   [Help]
Maximum transmission factor: 1   [Help]
Intensity Measure Temperature: 293 K  [Help]
Radiation Type: Mo Kα   [Help]
Radiation Wavelength: 0.71073 Å  [Help]
Radiation source: X-ray tube   [Help]
Area detector resolution: 10.3457   [Help]
Intensities measure method: ω scans   [Help]
Total measured intensities #: 37213   [Help]

  •  Additional Experimental Information   

Refinement Properties

Total # of reflections: 37213   [Help]
# of observed reflections: 4400   [Help]
Residual factor for the observed reflns.: 0.0699   [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: Xcalibur, Ruby, Gemini ultra   [Help]
Class of the radiation detector: CCD plate   [Help]

  •  Additional Diffraction Data Information   


  •  Reference Structure Information   

  •  Modulation Parameters (Tables)   

  •  Modulation Parameters (Atom Sites Summary)