View EntryDate of entry : 05/12/2016


Incommensurate density modulation in a Na-rich plagioclase feldspar:
$Z$-contrast imaging and single-crystal X-ray diffraction study

Xu, Huifang; Jin, Shiyun; Noll, Bruce C. Acta Crystallographica, Section B 72 904 - 915 (2016)

[ B-IncStrDB ID: 12652EIb3rf ]
 
Submitted by : Luis Elcoro [UPV/EHU]CIF File

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I

Chemical Properties

Common Name: andesine   [Help]
Structural Formula Sum: Ca0.49 Na0.51 Si2.56 Al1.44 O8   [Help]
Weight: 270.1 Daltons  [Help]

  •  Additional Chemical Information   

Crystallographic Properties

a: 8.1661(3) Å  [Help]
b: 12.8545(2) Å  [Help]
c: 14.235(4) Å  [Help]
α: 93.5777(8) °  [Help]
β: 116.309(7) °  [Help]
γ: 89.593(3) °  [Help]
Volume: 1336.52(7) 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: 1.242 &mm;  [Help]
Description of the crystal: block   [Help]
Absorption-correction type: none   [Help]
Intensity Measure Temperature: 100 K  [Help]
Radiation Type: Mo Kα   [Help]
Radiation Wavelength: 0.71073 Å  [Help]
Radiation source: Mo Incoatec IuS 3.0 microfocus tube   [Help]
Total measured intensities #: 146201   [Help]

  •  Additional Experimental Information   

Refinement Properties

Total # of reflections: 9366   [Help]
# of observed reflections: 7205   [Help]
Residual factor for the observed reflns.: 0.029   [Help]
Refinement Special Details:
Ristrictions

restric T1o* -1
restric T1m* -1
restric T2o* -1
restric T2m* -1
restric M1* 11
restric M* -4

Equations

equation : o[M1Na]=1-o[M2Ca]-o[M1Ca]
equation : o[T1oAl]=1-o[T1oSi]
equation : o[T1mAl]=1-o[T1mSi]
equation : o[T2oAl]=1-o[T2oSi]
equation : o[T2mAl]=1-o[T2mSi]

Fixed Commands

fixed ind o[T*]
fixed ind osin1[T*]
fixed ind ocos1[T*]
fixed ind osin2[T*]
fixed ind ocos2[T*]
  [Help]

  •  Additional Refinement Information   

Diffraction Data

Intensity Measure Temperature: 100 K  [Help]
Radiation source: Mo Incoatec IuS 3.0 microfocus 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: PHOTON II   [Help]

  •  Additional Diffraction Data Information   


  •  Reference Structure Information   

  •  Modulation Parameters (Tables)   

  •  Modulation Parameters (Atom Sites Summary)