Inorganic Solid Phases

(Na3.98K1.79Ca1.89Mg0.02Fe0.01)](Al5.99Si6.01O24)(SO4)0.65Cl1.96 (K0.8Na5.2Ca2Al6[SiO4]6[SO4]Cl2, T = 250 K) Crystal Structure

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General Information

  • Phase Label(s): K0.8Na5.2Ca2Al6[SiO4]6[SO4]Cl2
  • Structure Class(es): zeolite CAN
  • Classification by Properties: –
  • Mineral Name(s): davyne
  • Pearson Symbol: hP68
  • Space Group: 173
  • Phase Prototype: K1.9Na3.1Ca2Al6[SiO4]6[SO4]0.5Cl2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Oxford Diffraction Gemini Ultra (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters), T = 250 K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): sulfate, orthosilicate, chloride
  • Interpretation Detail(s): complete structure determined; temperature dependence studied, full-matrix least-squares refinement; 92 variables; 1413 reflections; F > 4σ(F), R = 0.0393; wR = 0.0716
  • Sample Detail(s): davyne sample from Italy, Naples, Vesuvius area, sample prepared from davyne, electron microprobe analysis; [(Na3.98K1.79Ca1.89Mg0.02Fe0.01)](Al5.99Si6.01O24)(SO4)0.65Cl1.96, single crystal (determination of cell parameters), single crystal, 0.13×0.18×0.22 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K1.8Na3.7Ca1.9Al6[SiO4]6[SO4]0.65Cl2
  • Alphabetic Formula: Al6Ca1.9Cl2K1.8Na3.7[SO4]0.65[SiO4]6
  • Published Formula: (Na3.98K1.79Ca1.89Mg0.02Fe0.01)](Al5.99Si6.01O24)(SO4)0.65Cl1.96
  • Refined Formula: Al6Ca2Cl1.98K2.69Na2.60O26.74S0.68Si6
  • Wyckoff Sequence: 173,c13ba
  • Z Formula Units: 1
  • Density: ρ = 2.37 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_1641921

  • 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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