Inorganic Solid Phases

Ba0.5(Cu,ZnO)0.1H0.6[Al4(OH)4(As0.9Al0.1O4)3]·5.5H2O (H0.6Ba0.5Cu0.035Zn0.065Al4.3[AsO4]2.7O1.3[OH]4[H2O]5.5 Q2a2b2c, T = 100 K) Crystal Structure

General Information

  • Phase Label(s): H0.6Ba0.5Cu0.035Zn0.065Al4.3[AsO4]2.7O1.3[OH]4[H2O]5.5 Q2a2b2c
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): bariopharmacoalumite Q2a2b2c
  • Pearson Symbol: tI286
  • Space Group: 121
  • Phase Prototype: H0.6Ba0.5(Cu0.35Zn0.65)0.1Al4.3[AsO4]2.7O1.3[OH]4[H2O]5.5
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Australia, Clayton, Australian Synchrotron, 3-ID-1, MX2 (determination of structural parameters), X-rays, synchrotron; λ = 0.07093 nm (determination of cell and structural parameters), T = 100 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): arsenate, hydroxide, oxide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined; absolute structure determined, least-squares refinement; 154 variables; 2697 reflections; I > 2σ(I), R = 0.057; wR = 0.146
  • Sample Detail(s): bariopharmacoalumite sample from France, Var, Le Pradet, Cap Garonne mine, electron microprobe analysis; 26.1 wt.% Al2O3, 4.29 wt.% Fe2O3, 41.5 wt.% As2O5, 8.83 wt.% BaO, 0.07 wt.% K2O, 0.38 wt.% CuO3, 0.70 wt.% ZnO, 18.0 wt.% H2O, twinned crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: H0.6Ba0.5Cu0.035Zn0.065Al4.3[AsO4]2.7O1.3[OH]4[H2O]5.5
  • Alphabetic Formula: Al4.3[AsO4]2.7Ba0.5Cu0.035H0.6[H2O]5.5O1.3[OH]4Zn0.065
  • Published Formula: Ba0.5(Cu,ZnO)0.1H0.6[Al4(OH)4(As0.9Al0.1O4)3]·5.5H2O
  • Refined Formula: Al4.16As2.84Ba0.49Cu0.10H15.34O21.77
  • Wyckoff Sequence: 121,j10i9hg2f2edca
  • Z Formula Units: 8
  • Density: ρ = 2.72 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_1235369

  • 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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