Inorganic Solid Phases

Ba2[(AlO2)4(SiO2)12]·12H2O (Ba2Al4Si12O32[H2O]12) Crystal Structure

General Information

  • Phase Label(s): Ba2Al4Si12O32[H2O]12
  • Structure Class(es): zeolite PHI
  • Classification by Properties:
  • Mineral Name(s): harmotome
  • Pearson Symbol: mP64
  • Space Group: 11
  • Phase Prototype: Ba2(Al0.25Si0.75)16O32[H2O]12
  • Measurement Detail(s): automatic diffractometer; 25 (determination of cell parameters), automatic diffractometer; Enraf-Nonius CAD4 (determination of structural parameters), X-rays, Mo Kα; λ = 0.07107 nm (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined; temperature dependence studied, 155 variables; 5685 reflections; F > 1.5σ(F), R = 0.040; wR = 0.066
  • Sample Detail(s): harmotome sample from Germany, Lower Saxony, Harz, Sankt Andreasberg, energy-dispersive X-ray analysis; 49.5 wt.% SiO2, 15.2 wt.% Al2O3, 16.9 wt.% BaO, 1.9 wt.% CaO, 0.3 wt.% K2O, 1.1 wt.% Ce2O3, single crystal (determination of cell parameters), single crystal, 0.24×0.40×0.58 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ba2Al4Si12O32[H2O]12
  • Alphabetic Formula: Al4Ba2[H2O]12O32Si12
  • Published Formula: Ba2[(AlO2)4(SiO2)12]·12H2O
  • Refined Formula: Al4Ba2H24O44Si12
  • Wyckoff Sequence: 11,f13e6
  • Z Formula Units: 1
  • Density: ρ = 2.41 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
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_1617985

  • 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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