Inorganic Solid Phases

Na4.5Ca2.0K1.0Al6Si6O24(SO4)1.50(OH)0.50 (KNa4.5Ca2Al6[SiO4]6[SO4]1.5[OH]0.5) Crystal Structure

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General Information

  • Phase Label(s): KNa4.5Ca2Al6[SiO4]6[SO4]1.5[OH]0.5
  • Structure Class(es): zeolite SOD
  • Classification by Properties: –
  • Mineral Name(s): haüyne 1C
  • Pearson Symbol: cP76
  • Space Group: 218
  • Phase Prototype: KNa4.5Ca2Al6[SiO4]6[SO4]1.5[OH]0.5
  • Measurement Detail(s): automatic diffractometer; 15 (determination of cell parameters), automatic diffractometer; Syntex P21 (determination of structural parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): hydroxide, sulfate, orthosilicate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 164 reflections; F > 3σ(F), R = 0.036; wR = 0.033
  • Sample Detail(s): hauyne sample from Italy, Latium, Sabatini volcanic complex, Sacrofano, Valle Biachella, sample prepared from hauyne, electron microprobe analysis; 27.0 wt.% Al2O3, 31.3 wt.% SiO2, 11.8 wt.% Na2O, 3.9 wt.% K2O, 11.2 wt.% CaO, 14.2 wt.% SO3; [Na4.35Ca2.28K0.95][Al6Si6O24][SO4]2.03, single crystal (determination of cell parameters), single crystal, 0.17×0.23×0.23 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: KNa4.5Ca2Al6[SiO4]6[SO4]1.5[OH]0.5
  • Alphabetic Formula: Al6Ca2KNa4.5[OH]0.5[SO4]1.5[SiO4]6
  • Published Formula: Na4.5Ca2.0K1.0Al6Si6O24(SO4)1.50(OH)0.50
  • Refined Formula: Al6Ca2.40K1.60Na4.32O30S1.52Si6
  • Wyckoff Sequence: 218,ie5dc
  • Z Formula Units: 1
  • Density: ρ = 2.39 Mg·m−3
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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_1600278

  • 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)

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