Inorganic Solid Phases

Ba2Na3Fe3+Ti2(Si2O7)2O2F2 (Na3Ba2Ti2Fe[Si2O7]2O2F2) Crystal Structure

General Information

  • Phase Label(s): Na3Ba2Ti2Fe[Si2O7]2O2F2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): emmerichite
  • Pearson Symbol: mS60
  • Space Group: 12
  • Phase Prototype: Na3Sr2Ti3[Si2O7]2O2(O0.5[OH]0.25F0.25)2
  • Measurement Detail(s): automatic diffractometer; 20745 (determination of cell parameters), automatic diffractometer; Oxford Diffraction Xcalibur (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): disilicate, fluoride, oxide
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F; 80 variables; 4400 reflections; I > 2σ(I), R = 0.0457
  • Sample Detail(s): emmerichite sample from Germany, Rhineland-Palatinate, Eifel, Gerolstein, Roth, Rother Kopf, sample prepared from emmerichite, electron microprobe analysis; Ba1.49Sr0.27K0.19Na1.54Ca0.31Mn0.275Mg0.68Fe2+0.59Fe3+0.74Ti1.67Zr0.04Nb0.09Si3.97O16.36F1.64, single crystal (determination of cell parameters), single crystal, 0.05×0.20×0.22 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na3Ba2Ti2Fe[Si2O7]2O2F2
  • Alphabetic Formula: Ba2F2FeNa3O2[Si2O7]2Ti2
  • Published Formula: Ba2Na3Fe3+Ti2(Si2O7)2O2F2
  • Refined Formula: Ba1.50Ca0.30F1.70Fe1.35K0.20Mg0.70Mn0.30Na1.50Nb0.15O16.30Si4Sr0.30Ti1.70
  • Wyckoff Sequence: 12,j4i5hba
  • Z Formula Units: 2
  • Density: ρ = 3.93 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_1722157

  • 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

    Citation copied