Inorganic Solid Phases

Ba2(Na,Fe,Ca)3MgTi2(Si2O7)2O2F2 (K0.26Na1.89Ba1.7Ca0.36MgTi2.08Fe0.72[Si2O7]2O2.13F1.77) Crystal Structure

General Information

  • Phase Label(s): K0.26Na1.89Ba1.7Ca0.36MgTi2.08Fe0.72[Si2O7]2O2.13F1.77
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): lileyite
  • 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; Oxford Diffraction Xcalibur S (determination of structural parameters), X-rays, Mo Kα (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 F2; 80 variables; 3191 reflections; F > 3σ(F), R = 0.0305; wR = 0.0446
  • Sample Detail(s): lileyite sample from Germany, Rhineland-Palatinate, Eifel, Üdersdorf, Löhley quarry, electron microprobe analysis; Ba1.50Sr0.19K0.26Na1.89Ca0.36Mn0.18Mg0.99Fe0.54Ti2.01Nb0.06Si4.06O16.23F1.77, single crystal (determination of cell parameters), single crystal, 0.18×0.21×0.24 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K0.26Na1.89Ba1.7Ca0.36MgTi2.08Fe0.72[Si2O7]2O2.13F1.77
  • Alphabetic Formula: Ba1.7Ca0.36F1.77Fe0.72K0.26MgNa1.89O2.13[Si2O7]2Ti2.08
  • Published Formula: Ba2(Na,Fe,Ca)3MgTi2(Si2O7)2O2F2
  • Refined Formula: Ba1.50Ca0.40F1.60Fe0.60K0.30Mg0.80Mn0.20Na1.90Nb0.10O16.40Si4Sr0.20Ti2
  • Wyckoff Sequence: 12,j4i5hba
  • Z Formula Units: 2
  • Density: ρ = 3.81 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
B [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_1229401

  • 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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