Inorganic Solid Phases

(Na,Ca)7−8(Si6Al6O24)(CO3)1.2−1.7·2H2O, Si6.07Al5.93Ca0.97Na6.52(CO3)1.24(SO4)0.03F0.02Cl0.01O24(H2O)2 (Na6.8Ca0.95Al6Si6[CO3]1.2[SO4]0.15O24[H2O]1.88) Crystal Structure

General Information

  • Phase Label(s): Na6.8Ca0.95Al6Si6[CO3]1.2[SO4]0.15O24[H2O]1.88
  • Structure Class(es): zeolite CAN
  • Classification by Properties:
  • Mineral Name(s): cancrinite
  • Pearson Symbol: hP54
  • Space Group: 173
  • Phase Prototype: Na6.8Ca0.95Al6[SiO4]6[CO3]1.2[SO4]0.15[H2O]2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Germany, Jülich Forschungszentrum, FRJ2-DIDO reactor, SV28 (determination of structural parameters), neutrons; λ = 0.12413 nm (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): carbonate, sulfate, silicate, hydrate
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 113 variables; 642 reflections; F > 4σ(F), R = 0.0381; wR = 0.0681
  • Sample Detail(s): cancrinite sample from Canada, Ontario, Peterborough County, Nephton, Blue Mountain, electron microprobe analysis; Si6.07Al5.93Ca0.97Na6.52[CO3]1.24[SO4]0.03F0.02Cl0.01O24[H2O]2, single crystal (determination of cell parameters), single crystal, 2.5×2.6×3.1 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na6.52Ca0.97Al5.92Si0.08[SiO4]6[CO3]1.24[SO4]0.03[H2O]2
  • Alphabetic Formula: Al5.92[CO3]1.24Ca0.97[H2O]2Na6.52[SO4]0.03Si0.08[SiO4]6
  • Published Formula: (Na,Ca)7−8(Si6Al6O24)(CO3)1.2−1.7·2H2O, Si6.07Al5.93Ca0.97Na6.52(CO3)1.24(SO4)0.03F0.02Cl0.01O24(H2O)2
  • Refined Formula: Al6C1.54Ca0.12H4.56Na7.88O30.89Si6
  • Wyckoff Sequence: 173,c10ba2
  • Z Formula Units: 1
  • Density: ρ = 2.40 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_1223521

  • 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