Inorganic Solid Phases

BaFe2+2Fe3+(Si2O7)O(OH) (Ba2Fe6[Si2O7]2Cl0.5O2[OH]1.5) Crystal Structure

General Information

  • Phase Label(s): Ba2Fe6[Si2O7]2Cl0.5O2[OH]1.5
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): ferroericssonite
  • Pearson Symbol: mS60
  • Space Group: 12
  • Phase Prototype: Na3Sr2Ti3[Si2O7]2O2(O0.5[OH]0.25F0.25)2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Rigaku R-AXIS RAPID II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071075 nm (determination of cell and structural parameters), T = 298(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, disilicate, chloride, oxide
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 81 variables; 937 reflections, R = 0.0371; wR = 0.0871
  • Sample Detail(s): ferroericssonite sample from U.S.A. California, Fresno County, Big Creek, Esquire mine, electron microprobe analysis; Ba1.01(Fe2+1.90Mn2+0.06Mg0.01)Fe3+1.00(Si2.02O7)O([OH]0.82O0.04Cl0.13F0.01), single crystal (determination of cell parameters), single crystal, 0.015×0.070×0.080 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ba2Fe6[Si2O7]2Cl0.5O2[OH]1.5
  • Alphabetic Formula: Ba2Cl0.5Fe6O2[OH]1.5[Si2O7]2
  • Published Formula: BaFe2+2Fe3+(Si2O7)O(OH)
  • Refined Formula: Ba2Cl0.46Fe6H1.54O17.54Si4
  • Wyckoff Sequence: 12,j4i5hba
  • Z Formula Units: 2
  • Density: ρ = 4.43 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]

Powder Pattern

published defraction line
d [Å]
computed diffraction line for Cu Kα
d [nm]
intensity
I [1]
h [1]
k [1]
l [1]
Radiation
Remark

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1226335

  • 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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