View EntryDate of entry : 03/10/2016


Communication between cation environments in aluminosilicate frameworks:
incommensurately modulated crystal structure of an e-plagioclase

Fredrickson, Rie T.; Fredrickson, Daniel C. Acta Crystallographica, Section B 72 787 - 801 (2016)

[ B-IncStrDB ID: 12192ErztPu ]
 
Submitted by : Luis Elcoro [UPV/EHU]CIF File

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I

Chemical Properties

Structural Formula Sum: Al1.544 Ca0.458 Na0.542 O8 Si2.456   [Help]
Structural Formula: Al1.544 Ca0.458 Na0.542 O8 Si2.456   [Help]
Weight: 269.4 Daltons  [Help]

  •  Additional Chemical Information   

Crystallographic Properties

a: 8.1846(4) Å  [Help]
b: 12.9037(6) Å  [Help]
c: 7.1202(7) Å  [Help]
α: 93.508(6) °  [Help]
β: 116.17(7) °  [Help]
γ: 89.708(5) °  [Help]
Volume: 673.43(9) Å3  [Help]
Crystal System: triclinic   [Help]
Space Group Name (H-M): C 1   [Help]

Symmetry operations of the space group [Help]   

Number of Formula Units: 4   [Help]
  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 1.205 &mm;  [Help]
Description of the crystal: irregular   [Help]
Absorption-correction type: analytical   [Help]
Minimum transmission factor: 0.846   [Help]
Maximum transmission factor: 0.949   [Help]
Intensity Measure Temperature: 293 K  [Help]
Radiation Type: Mo Kα   [Help]
Radiation Wavelength: 0.71073 Å  [Help]
Radiation source: Enhance (Mo) X-ray Source   [Help]
Area detector resolution: 16.15   [Help]
Intensities measure method: ω scans   [Help]
Total measured intensities #: 3089   [Help]

  •  Additional Experimental Information   

Refinement Properties

Total # of reflections: 1430   [Help]
# of observed reflections: 1546   [Help]
Residual factor for the observed reflns.: 0.0266   [Help]

  •  Additional Refinement Information   

Diffraction Data

Intensity Measure Temperature: 293 K  [Help]
Radiation source: Enhance (Mo) X-ray Source   [Help]
Nature of the radiation: X-ray   [Help]
Radiation Wavelength: 0.71073 Å  [Help]
_diffrn_radiation_monochromator: graphite   [Help]
_diffrn_measurement_device_type: Oxford Diffraction CCD   [Help]
Class of the radiation detector: Xcalibur, Eos   [Help]

  •  Additional Diffraction Data Information   


  •  Reference Structure Information   

  •  Modulation Parameters (Tables)   


II

Chemical Properties

Structural Formula Sum: Al1.543 Ca0.457 Na0.543 O8 Si2.457   [Help]
Structural Formula: Al1.543 Ca0.457 Na0.543 O8 Si2.457   [Help]
Weight: 269.4 Daltons  [Help]

  •  Additional Chemical Information   

Crystallographic Properties

a: 8.1846(4) Å  [Help]
b: 12.9037(6) Å  [Help]
c: 7.1202(7) Å  [Help]
α: 93.508(6) °  [Help]
β: 116.17(7) °  [Help]
γ: 89.708(5) °  [Help]
Volume: 673.43(9) Å3  [Help]
Crystal System: triclinic   [Help]
Space Group Name (H-M): C-1   [Help]

Symmetry operations of the space group [Help]   

Number of Formula Units: 4   [Help]
  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 1.204 &mm;  [Help]
Description of the crystal: irregular   [Help]
Absorption-correction type: analytical   [Help]
Minimum transmission factor: 0.846   [Help]
Maximum transmission factor: 0.949   [Help]
Intensity Measure Temperature: 293 K  [Help]
Radiation Type: Mo Kα   [Help]
Radiation Wavelength: 0.71073 Å  [Help]
Radiation source: Enhance (Mo) X-ray Source   [Help]
Area detector resolution: 16.15   [Help]
Intensities measure method: ω scans   [Help]
Total measured intensities #: 3089   [Help]

  •  Additional Experimental Information   

Refinement Properties

Total # of reflections: 2571   [Help]
# of observed reflections: 2879   [Help]
Residual factor for the observed reflns.: 0.0326   [Help]

  •  Additional Refinement Information   

Diffraction Data

Intensity Measure Temperature: 293 K  [Help]
Radiation source: Enhance (Mo) X-ray Source   [Help]
Nature of the radiation: X-ray   [Help]
Radiation Wavelength: 0.71073 Å  [Help]
_diffrn_radiation_monochromator: graphite   [Help]
_diffrn_measurement_device_type: Oxford Diffraction CCD   [Help]
Class of the radiation detector: Xcalibur, Eos   [Help]

  •  Additional Diffraction Data Information   


  •  Reference Structure Information   

  •  Modulation Parameters (Tables)   


III

Twin Matrix

1. Twin Volume Fraction : 0.8(14)
100
010
001
2. Twin Volume Fraction : 0.2(14)
-100
0-10
00-1

Chemical Properties

Structural Formula Sum: Al1.403 Ca0.433 Na0.567 O8 Si2.597   [Help]
Structural Formula: Al1.403 Ca0.433 Na0.567 O8 Si2.597   [Help]
Weight: 269.2 Daltons  [Help]

  •  Additional Chemical Information   

Crystallographic Properties

a: 8.159(9) Å  [Help]
b: 12.8579(12) Å  [Help]
c: 14.1875(19) Å  [Help]
α: 93.369(9) °  [Help]
β: 116.229(12) °  [Help]
γ: 89.691(8) °  [Help]
Volume: 1332.5(3) Å3  [Help]
Crystal System: triclinic   [Help]
Space Group Name: X1(αβγ)0   [Help]
Number of Formula Units: 8   [Help]

  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 1.207 &mm;  [Help]
Description of the crystal: irregular   [Help]
Absorption-correction type: analytical   [Help]
Minimum transmission factor: 0.837   [Help]
Maximum transmission factor: 0.948   [Help]
Intensity Measure Temperature: 293 K  [Help]
Radiation Type: Mo Kα   [Help]
Radiation Wavelength: 0.71073 Å  [Help]
Radiation source: Enhance (Mo) X-ray Source   [Help]
Area detector resolution: 16.15   [Help]
Intensities measure method: ω scans   [Help]
Total measured intensities #: 13172   [Help]

  •  Additional Experimental Information   

Refinement Properties

Total # of reflections: 8560   [Help]
# of observed reflections: 4756   [Help]
Residual factor for the observed reflns.: 0.0479   [Help]

  •  Additional Refinement Information   

Diffraction Data

Intensity Measure Temperature: 293 K  [Help]
Radiation source: Enhance (Mo) X-ray Source   [Help]
Nature of the radiation: X-ray   [Help]
Radiation Wavelength: 0.71073 Å  [Help]
_diffrn_radiation_monochromator: graphite   [Help]
_diffrn_measurement_device_type: Oxford Diffraction CCD   [Help]
Class of the radiation detector: Xcalibur, Eos   [Help]

  •  Additional Diffraction Data Information   


  •  Reference Structure Information   

  •  Modulation Parameters (Tables)   

  •  Modulation Parameters (Atom Sites Summary)   

IV

Twin Matrix

1. Twin Volume Fraction : 0.5
100
010
001
2. Twin Volume Fraction : 0.5
-100
0-10
00-1

Chemical Properties

Structural Formula Sum: Al1.372 Ca0.476 Na0.524 O8 Si2.628   [Help]
Structural Formula: Al1.372 Ca0.476 Na0.524 O8 Si2.628   [Help]
Weight: 269.9 Daltons  [Help]

  •  Additional Chemical Information   

Crystallographic Properties

a: 8.159(9) Å  [Help]
b: 12.8579(12) Å  [Help]
c: 14.1875(19) Å  [Help]
α: 93.369(9) °  [Help]
β: 116.229(12) °  [Help]
γ: 89.691(8) °  [Help]
Volume: 1332.5(3) 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: 1.239 &mm;  [Help]
Description of the crystal: irregular   [Help]
Absorption-correction type: analytical   [Help]
Minimum transmission factor: 0.837   [Help]
Maximum transmission factor: 0.948   [Help]
Intensity Measure Temperature: 293 K  [Help]
Radiation Type: Mo Kα   [Help]
Radiation Wavelength: 0.71073 Å  [Help]
Radiation source: Enhance (Mo) X-ray Source   [Help]
Area detector resolution: 16.15   [Help]
Intensities measure method: ω scans   [Help]
Total measured intensities #: 13172   [Help]

  •  Additional Experimental Information   

Refinement Properties

Total # of reflections: 4628   [Help]
# of observed reflections: 2951   [Help]
Residual factor for the observed reflns.: 0.0614   [Help]

  •  Additional Refinement Information   

Diffraction Data

Intensity Measure Temperature: 293 K  [Help]
Radiation source: Enhance (Mo) X-ray Source   [Help]
Nature of the radiation: X-ray   [Help]
Radiation Wavelength: 0.71073 Å  [Help]
_diffrn_radiation_monochromator: graphite   [Help]
_diffrn_measurement_device_type: Oxford Diffraction CCD   [Help]
Class of the radiation detector: Xcalibur, Eos   [Help]

  •  Additional Diffraction Data Information   


  •  Reference Structure Information   

  •  Modulation Parameters (Tables)   

  •  Modulation Parameters (Atom Sites Summary)   

V

Twin Matrix

1. Twin Volume Fraction : 0.6(13)
100
010
001
2. Twin Volume Fraction : 0.4(13)
-100
0-10
00-1

Chemical Properties

Structural Formula Sum: Al1.403 Ca0.442 Na0.558 O8 Si2.597   [Help]
Structural Formula: Al1.403 Ca0.433 Na0.567 O8 Si2.597   [Help]
Weight: 269.2 Daltons  [Help]

  •  Additional Chemical Information   

Crystallographic Properties

a: 8.159(9) Å  [Help]
b: 12.8579(12) Å  [Help]
c: 14.1875(19) Å  [Help]
α: 93.369(9) °  [Help]
β: 116.229(12) °  [Help]
γ: 89.691(8) °  [Help]
Volume: 1332.5(3) Å3  [Help]
Crystal System: triclinic   [Help]
Space Group Name: X1(αβγ)0   [Help]
Number of Formula Units: 8   [Help]

  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 1.207 &mm;  [Help]
Description of the crystal: irregular   [Help]
Absorption-correction type: analytical   [Help]
Minimum transmission factor: 0.837   [Help]
Maximum transmission factor: 0.948   [Help]
Intensity Measure Temperature: 293 K  [Help]
Radiation Type: Mo Kα   [Help]
Radiation Wavelength: 0.71073 Å  [Help]
Radiation source: Enhance (Mo) X-ray Source   [Help]
Area detector resolution: 16.15   [Help]
Intensities measure method: ω scans   [Help]
Total measured intensities #: 13172   [Help]

  •  Additional Experimental Information   

Refinement Properties

Total # of reflections: 8560   [Help]
# of observed reflections: 4756   [Help]
Residual factor for the observed reflns.: 0.0485   [Help]

  •  Additional Refinement Information   

Diffraction Data

Intensity Measure Temperature: 293 K  [Help]
Radiation source: Enhance (Mo) X-ray Source   [Help]
Nature of the radiation: X-ray   [Help]
Radiation Wavelength: 0.71073 Å  [Help]
_diffrn_radiation_monochromator: graphite   [Help]
_diffrn_measurement_device_type: Oxford Diffraction CCD   [Help]
Class of the radiation detector: Xcalibur, Eos   [Help]

  •  Additional Diffraction Data Information   


  •  Reference Structure Information   

  •  Modulation Parameters (Tables)   

  •  Modulation Parameters (Atom Sites Summary)