Inorganic Solid Phases

ptilolite, Ca-exchanged, rehydrated (Ca1.92Al3.84Si20.16O48[H2O]13.6) Crystal Structure

General Information

  • Phase Label(s): Ca1.92Al3.84Si20.16O48[H2O]13.6
  • Structure Class(es): zeolite MOR
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: oS184
  • Space Group: 63
  • Phase Prototype: Ca1.92(Al0.16Si0.84)24O48[H2O]13.6
  • Measurement Detail(s): automatic diffractometer; 30 (determination of cell parameters), automatic diffractometer; Picker FACS-I (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 1550 reflections; F > 3σ(F), R = 0.064; wR = 0.052
  • Sample Detail(s): sample prepared from dehydrated Ca-exchanged ptilolite, H2O, electron microprobe analysis; 3.33(7) Ca atoms per unit cell, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca1.7Al3.4Si20.6O48[H2O]15
  • Alphabetic Formula: Al3.4Ca1.7[H2O]15O48Si20.6
  • Published Formula: ptilolite, Ca-exchanged, rehydrated
  • Refined Formula: Al3.41Ca1.69H29.66O62.83Si20.59
  • Wyckoff Sequence: 63,h6g6edc6a
  • Z Formula Units: 2
  • Density: ρ = 2.12 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
B [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
β11 [nm2]
β22 [nm2]
β33 [nm2]
β12 [nm2]
β13 [nm2]
β23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1821693

  • 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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