Inorganic Solid Phases

Ba4[Fe26(μ-OH)6(C2O4)6]Br2·6H2O (Ba2Fe3[C2O4]3Br[OH]3[H2O]3, T = 200 K) Crystal Structure

General Information

  • Phase Label(s): Ba2Fe3[C2O4]3Br[OH]3[H2O]3
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hR198
  • Space Group: 166
  • Phase Prototype: Ba2Fe3[C2O4]3Br[OH]3[H2O]3
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; STOE IPDS (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters), T = 200 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): oxalate, hydroxide, bromide, hydrate
  • Interpretation Detail(s): positions of non-H and part of H atoms determined, full-matrix least-squares refinement on F2; 71 variables; 703 reflections; I > 2σ(I), R = 0.0324; wR = 0.0865
  • Sample Detail(s): sample prepared from BaBr2[H2O]2, Feox[H2O]2, pyridine-2,3-dicarboxylic acid, chemical analysis; 8.10 wt.% C, 1.10 wt.% H; amounts of 86 wt.% (main phase), single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ba2Fe3[C2O4]3Br[OH]3[H2O]3
  • Alphabetic Formula: Ba2Br[C2O4]3Fe3[H2O]3[OH]3
  • Published Formula: Ba4[Fe26(μ-OH)6(C2O4)6]Br2·6H2O
  • Refined Formula: Ba2BrC6Fe3H9O18
  • Wyckoff Sequence: 166,ih7gc3
  • Z Formula Units: 6
  • Density: ρ = 2.99 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_1521123

  • 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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