Inorganic Solid Phases

(Na62K18Ca32)(Si84Al84O336)(SO4)26Cl2F6·2H2O (K18Na62Ca32Al84Si84[SO4]26Cl2O336F6[H2O]2) Crystal Structure

General Information

  • Phase Label(s): K18Na62Ca32Al84Si84[SO4]26Cl2O336F6[H2O]2
  • Structure Class(es): zeolite CAN
  • Classification by Properties:
  • Mineral Name(s): sacrofanite
  • Pearson Symbol: hP996
  • Space Group: 190
  • Phase Prototype: K18Na62Ca32Al84Si84[SO4]26Cl2O336F6[H2O]2
  • Measurement Detail(s): automatic diffractometer; 8820 (determination of cell parameters), automatic diffractometer; Bruker AXS SMART APEX (determination of structural parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of cell and structural parameters), T = 293(2) K (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; 622 variables; 14404 reflections; I > 2σ(I), R = 0.0903; wR = 0.2821
  • Sample Detail(s): sacrofanite sample from Italy, Latium, Sabatini volcanic complex, Monte Cavalluccio, Sacrofano, chemical analysis; Ca2.36Na3.93K1.51Si6.00Al6.00[SO4]1.85Cl0.15F0.34O23.99, single crystal (determination of cell parameters), single crystal, 0.52×0.63×0.70 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K18Na62Ca32Al84Si84[SO4]26Cl2O336F6[H2O]2
  • Alphabetic Formula: Al84Ca32Cl2F6[H2O]2K18Na62O336[SO4]26Si84
  • Published Formula: (Na62K18Ca32)(Si84Al84O336)(SO4)26Cl2F6·2H2O
  • Refined Formula: Al84Ca62.25Cl1.98F7.92K21.82Na4O439.88S25.88Si84
  • Wyckoff Sequence: 190,i71h6g2f17e9dba
  • 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1022264

  • 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

    Citation copied