Inorganic Solid Phases

Ca4(K,Ca,Sr,Ba)3Cu3(OH)8[Si12Al12O48]·14H2O (Ba1.2Sr4.4Ca22.4Cu12Al48Si48O192[OH]32[H2O]81.6) Crystal Structure

General Information

  • Phase Label(s): Ba1.2Sr4.4Ca22.4Cu12Al48Si48O192[OH]32[H2O]81.6
  • Structure Class(es): zeolite TSC
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: cF2476
  • Space Group: 225
  • Phase Prototype: Ba1.2Sr4.4Ca22.4Cu12Al48Si48O192[OH]32[H2O]81.6
  • Measurement Detail(s): automatic diffractometer; 17 (determination of cell parameters), automatic diffractometer; Enraf-Nonius (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, silicate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, 129 variables; 1769 reflections; F > 4σ(F), R = 0.060; wR = 0.156
  • Sample Detail(s): zeolite group sample from Germany, Rhineland-Palatinate, Eifel, Laacher See, Bellberg volcano, electron microprobe analysis; 25.21 wt.% Al2O3, 1.93 wt.% BaO, 13.10 wt.% CaO, 9.64 wt.% CuO, 13.71 wt.% H2O, 1.37 wt.% K2O, 30.25 wt.% SiO2, single crystal (determination of cell parameters), single crystal, 0.04×0.06×0.08 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ba1.2Sr4.4Ca22.4Cu12Al48Si48O192[OH]32[H2O]81.6
  • Alphabetic Formula: Al48Ba1.2Ca22.4Cu12[H2O]81.6O192[OH]32Si48Sr4.4
  • Published Formula: Ca4(K,Ca,Sr,Ba)3Cu3(OH)8[Si12Al12O48]·14H2O
  • Refined Formula: Al12Ba0.30Ca5.59Cu3H49.01O76.50Si12Sr1.11
  • Wyckoff Sequence: 225,l6k7j4hf6ea
  • Z Formula Units: 4
  • Density: ρ = 2.09 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_1612790

  • 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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