View EntryDate of entry : 05/12/2016


Vacancy pairing and superstructure in the high-pressure silicate
K1.5 Mg2 O7 Si2 H0.5 : a new potential host for potassium
in the deep Earth

Welch, M. D.; Bindi, L.; Petŕiček, V.; Pla<sil, J. 72 822 - 827 (2016)

[ B-IncStrDB ID: 12392EA3Waa ]
 
Submitted by : Luis Elcoro [UPV/EHU]CIF File

I

Commensurate Supercell Matrix

100
040
001

3D commensurate section

1 : 0.062

Chemical Properties

Structural Formula Sum: H0 K1.5 Mg2 O7 Si2   [Help]
Weight: 275.4 Daltons  [Help]

Crystallographic Properties

a: 8.7623(10) Å  [Help]
b: 5.0703(7) Å  [Help]
c: 13.2505(11) Å  [Help]
α: 90 °  [Help]
β: 90 °  [Help]
γ: 90 °  [Help]
Volume: 588.69(12) Å3  [Help]
Crystal System: orthorhombic   [Help]
Space Group Name: Cmcm(0β0)s00   [Help]
Number of Formula Units: 4   [Help]

  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 1.87 &mm;  [Help]
Description of the crystal: plate   [Help]
Minimum transmission factor: 0.907   [Help]
Maximum transmission factor: 1   [Help]
Intensity Measure Temperature: 293 K  [Help]
Radiation Type: Mo Kα   [Help]
Radiation Wavelength: 0.71069 Å  [Help]
Radiation source: X-ray tube   [Help]
Total measured intensities #: 19703   [Help]

  •  Additional Experimental Information   

Refinement Properties

Total # of reflections: 6596   [Help]
# of observed reflections: 2500   [Help]
Residual factor for the observed reflns.: 0.0688   [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: 0.71069 Å  [Help]
_diffrn_radiation_monochromator: graphite   [Help]
_diffrn_measurement_device_type: Xcalibur   [Help]
Class of the radiation detector: eos   [Help]

  •  Additional Diffraction Data Information   


  •  Reference Structure Information   

  •  Modulation Parameters (Tables)   

  •  Modulation Parameters (Atom Sites Summary)