Inorganic Solid Phases

Na6.59Ca0.93[Si6.12Al5.88O24](CO3)1.04F0.41·2H2O (Na6.59Ca0.95Al6[SiO4]6[CO3]1.04F0.41[H2O]2, T = 180 K) Crystal Structure

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General Information

  • Phase Label(s): Na6.59Ca0.95Al6[SiO4]6[CO3]1.04F0.41[H2O]2
  • Structure Class(es): zeolite CAN
  • Classification by Properties: –
  • Mineral Name(s): cancrinite
  • Pearson Symbol: hP66
  • Space Group: 173
  • Phase Prototype: Na6Ca1.5Al6[SiO4]6[CO3]1.5[H2O]2
  • 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 = 180 K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): carbonate, orthosilicate, fluoride, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined; temperature dependence studied, least-squares refinement; 97 variables; 2222 reflections; F > 4σ(F), R = 0.0346
  • Sample Detail(s): cancrinite sample from Cameroon, electron microprobe analysis; Na6.59Ca0.93[Si6.12Al5.88O24][CO3]1.04F0.41[H2O]2, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na6.59Ca0.9Al5.9Si0.1[SiO4]6[CO3]1.04F0.41[H2O]2
  • Alphabetic Formula: Al5.9[CO3]1.04Ca0.9F0.41[H2O]2Na6.59Si0.1[SiO4]6
  • Published Formula: Na6.59Ca0.93[Si6.12Al5.88O24](CO3)1.04F0.41·2H2O
  • Refined Formula: Al6C1.66Ca0.64H4Na7.28O30.98Si6
  • Wyckoff Sequence: 173,c10ba2
  • 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_1228876

  • 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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