Inorganic Solid Phases

CaAl2Si3O10·3H2O; rehydrated scolecite (Ca2Al4Si6O20[H2O]5 tricl) Crystal Structure

General Information

  • Phase Label(s): Ca2Al4Si6O20[H2O]5 tricl
  • Structure Class(es): zeolite NAT
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: aP41
  • Space Group: 1
  • Phase Prototype: Ca2Al4Si6O20[H2O]5
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS APEX II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell parameters), X-rays, Mo Kα (determination of structural parameters), T = 293(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 292 variables; 4285 reflections; I > 2σ(I), R = 0.0931; wR = 0.2222
  • Sample Detail(s): sample from Iceland, Hamarjördur, sample prepared from scolecite, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca2Al4Si6O20[H2O]6
  • Alphabetic Formula: Al4[H2O]6Ca2O20Si6
  • Published Formula: CaAl2Si3O10·3H2O; rehydrated scolecite
  • Refined Formula: Al4Ca2.04H12O26Si6
  • Wyckoff Sequence: 1,a41
  • Z Formula Units: 1
  • Density: ρ = 2.28 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_1644263

  • 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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