Inorganic Solid Phases

Ba0.5Fe4(OH)4(AsO4)3·2.52H2O (Ba0.5Fe4[AsO4]3[OH]4[H2O]2.52, T = 150(2) K) Crystal Structure

General Information

  • Phase Label(s): Ba0.5Fe4[AsO4]3[OH]4[H2O]2.52
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): bariopharmacosiderite C
  • Pearson Symbol: cP36
  • Space Group: 215
  • Phase Prototype: Ba0.5Fe4[AsO4]3[OH]4[H2O]2.52
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS SMART (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 150(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): arsenate, hydroxide, hydrate
  • Interpretation Detail(s): positions of non-H and part of H atoms determined, full-matrix least-squares refinement on F2; 23 variables; 269 reflections, R = 0.090; wR = 0.254
  • Sample Detail(s): bariopharmacosiderite sample from Australia, Victoria, Clunes, Robinson's Reef, electron microprobe analysis; (Ba0.51K0.04Na0.02)(Fe3.97Al0.03)[(As0.72P0.28)O4]3[OH]4[H2O]n, twinned crystal (determination of cell parameters), twinned crystal, 0.10×0.15×0.15 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ba0.5Fe4[AsO4]3[OH]4[H2O]2.52
  • Alphabetic Formula: [AsO4]3Ba0.5Fe4[H2O]2.52[OH]4
  • Published Formula: Ba0.5Fe4(OH)4(AsO4)3·2.52H2O
  • Refined Formula: Al0.04As2.16Ba0.46Fe3.96H9.04K0.04Na0.02O18.52P0.84
  • Wyckoff Sequence: 215,ife3dc
  • Z Formula Units: 1
  • Density: ρ = 2.73 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_1225391

  • 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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