Inorganic Solid Phases

(Na4.4K1.1Ca2.1)[Si6Al6O24](SO4)1.6(S3)0.3(CO2)0.1 (K1.1Na4.2Ca2.1Al6[SiO4]6S0.9[SO4]1.6[OCO]0.1 rt) Crystal Structure

General Information

  • Phase Label(s): K1.1Na4.2Ca2.1Al6[SiO4]6S0.9[SO4]1.6[OCO]0.1 rt
  • Structure Class(es): zeolite SOD
  • Classification by Properties:
  • Mineral Name(s): haüyne 1C
  • Pearson Symbol: cP124
  • Space Group: 218
  • Phase Prototype: K1.1Na4.2Ca2.1Al6[SiO4]6S0.9[SO4]1.6[OCO]0.1
  • Measurement Detail(s): automatic diffractometer; 36 (determination of cell parameters), automatic diffractometer; Siemens P4 (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, orthosilicate, sulfide
  • Interpretation Detail(s): average structure determined; temperature dependence studied, least-squares refinement; 37 variables; 586 reflections; I > 2σ(I), R = 0.0512
  • Sample Detail(s): hauyne sample from Italy, Latium, Sabatini volcanic complex, Monte Cavalluccio, Sacrofano, electron microprobe analysis; (Na4.37K1.06Ca2.36)[Si5.83Al6.17O23.99][SO4]1.99Cl0.02; small amounts of S3 radicals and [OCO] revealed by spectroscopy, single crystal (determination of cell parameters), single crystal, 0.4×0.4×0.4 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K1.1Na4.2Ca2.1Al6[SiO4]6S0.9[SO4]1.6[OCO]0.1
  • Alphabetic Formula: Al6Ca2.1K1.1Na4.2[OCO]0.1S0.9[SO4]1.6[SiO4]6
  • Published Formula: (Na4.4K1.1Ca2.1)[Si6Al6O24](SO4)1.6(S3)0.3(CO2)0.1
  • Refined Formula: Al6Na10.30O31.99S1.80Si6
  • Wyckoff Sequence: 218,i3e5dc
  • Z Formula Units: 1
  • Density: ρ = 2.46 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_1229619

  • 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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