Inorganic Solid Phases

[Na82.5Ca33K16.5](Si99Al99O396)(SO4)33·6H2O (K16.5Na82.5Ca33Al99Si99[SO4]33O396[H2O]6, T = 100(2) K) Crystal Structure

General Information

  • Phase Label(s): K16.5Na82.5Ca33Al99Si99[SO4]33O396[H2O]6
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): fantappièite
  • Pearson Symbol: hP873
  • Space Group: 147
  • Phase Prototype: K16.5Na82.5Ca33Al99Si99[SO4]33O396[H2O]6
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Oxford Diffraction Xcalibur PX Ultra (determination of structural parameters), X-rays, Cu Kα; λ = 0.154184 nm (determination of cell and structural parameters), T = 100(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): sulfate, silicate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 1194 variables; 4594 reflections, R = 0.0652; wR = 0.1645
  • Sample Detail(s): fantappieite sample from Italy, Latium, Trevignano, Torre Stracciacappe, electron microprobe analysis; (Na84.12Ca30.00K15.95Fe0.19Ti0.13Mn0.10Mg0.09)(Si99.36Al98.64)O396[SO4]30.24[CO3]0.29Cl0.84F0.82[H2O]5.18, twinned crystal (determination of cell parameters), twinned crystal, 0.02×0.02×0.04 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K16.5Na82.5Ca33Al99Si99[SO4]33O396[H2O]6
  • Alphabetic Formula: Al99Ca33[H2O]6K16.5Na82.5O396[SO4]33Si99
  • Published Formula: [Na82.5Ca33K16.5](Si99Al99O396)(SO4)33·6H2O
  • Refined Formula: Al96Ca30.42Cl2H10.32K15.50Na77.59O451.94S23.54Si102
  • Wyckoff Sequence: 147,g131fd28c13ba
  • Z Formula Units: 1
  • Density: ρ = 2.51 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_1224950

  • 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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