Inorganic Solid Phases

(Na,K)46Ca10Si42Al42O168(SO4)12·6H2O (K9.5Na37.5Ca9Al41.5Si42.5[SO4]11.43Cl0.48O168F0.16[H2O]3) Crystal Structure

General Information

  • Phase Label(s): K9.5Na37.5Ca9Al41.5Si42.5[SO4]11.43Cl0.48O168F0.16[H2O]3
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): farneseite
  • Pearson Symbol: hP462
  • Space Group: 176
  • Phase Prototype: K9.5Na37.5Ca9Al41.5Si42.5[SO4]11.43Cl0.48O168F0.16[H2O]3
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): sulfate, silicate, chloride, fluoride, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 347 variables; 7884 reflections, R = 0.0802; wR = 0.2154
  • Sample Detail(s): farneseite sample from Italy, Latium, Farnese, electron microprobe analysis; (Na36.43K9.18Ca8.75)(Si42.50Al41.50)O168[SO4]11.43F0.16Cl0.48[H2O]3.03, twinned crystal (determination of cell parameters), twinned crystal, 0.23×0.23×0.3 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K9.5Na37.5Ca9Al41.5Si42.5[SO4]11.43Cl0.48O168F0.16[H2O]3
  • Alphabetic Formula: Al41.5Ca9Cl0.48F0.16[H2O]3K9.5Na37.5O168[SO4]11.43Si42.5
  • Published Formula: (Na,K)46Ca10Si42Al42O168(SO4)12·6H2O
  • Refined Formula: Al42Ca8.48Cl0.48F0.16H6.05K9.18Na35.69O209.76S10.73Si42
  • Wyckoff Sequence: 176,i31h6f8e4dba
  • Z Formula Units: 1
  • Density: ρ = 2.43 Mg·m−3

Crystallographic Data

Cell Parameters

Published Data
Standardized Data
Unit Cell
Niggli-Reduced Cell
Space Group
a
b
c
α
β
γ
a/b
b/c
c/a
V

Atom Coordinates

Standardized

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation
Co-ord. No.
Atomic Env.

Published

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation

Displacement Parameters

Isotropic

Site
Published
U [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Powder Pattern

published defraction line
2θ [°]
computed diffraction line for Cu Kα
d [nm]
intensity
I [1]
h [1]
k [1]
l [1]
Radiation
Remark

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1216223

  • Copyright

    ©Springer & Material Phases Data System (MPDS), Switzerland & National Institute for Materials Science (NIMS), Japan, 2016

  • Chief Editor

    Pierre Villars, Material Phases Data System (MPDS), CH-6354 Vitznau, Switzerland

    villars.mpds@bluewin.ch

  • Credits

    SpringerMaterials Release 2016.

    Data generated pre-2002: © Springer & MPDS & NIMS; post-2001: © Springer & MPDS

    All Rights Reserved. Version 2016.10.

    Project Coordinator: Shuichi Iwata

    Section-Editor: Karin Cenzual (Crystal Structures)

  • Cite this content

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