Inorganic Solid Phases

BaKNaTi2(Si4O12)O2 (KNaBaTi2Si4O14) Crystal Structure

General Information

  • Phase Label(s): KNaBaTi2Si4O14
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): noonkanbahite
  • Pearson Symbol: oI100
  • Space Group: 74
  • Phase Prototype: K1.66Na1.07Ba0.22Zr0.04Ti1.4Nb0.47Fe0.08Si4O13.52[OH]0.48
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS P4 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F2; 970 reflections, R = 0.0283; wR = 0.0692
  • Sample Detail(s): noonkanbahite sample from Germany, Rhineland-Palatinate, Eifel, Liley, electron microprobe analysis; (Ba0.85K0.13)(K0.59Na0.26Ca0.15)Na(Ti1.23Fe3+0.45Nb0.15Mg0.08Mn0.03Zr0.02Al0.01)(Si3.99Al0.01O12)(O1.33(OH)0.41F0.26), single crystal (determination of cell parameters), single crystal, 0.02×0.06×0.16 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: KNaBaTi2Si4O14
  • Alphabetic Formula: BaKNaO14Si4Ti2
  • Published Formula: BaKNaTi2(Si4O12)O2
  • Refined Formula: Al0.01Ba0.85Ca0.15Fe0.45K0.72Mg0.08Mn0.03Na1.26Nb0.15O14Si4Ti1.23Zr0.02
  • Wyckoff Sequence: 74,j3i2hge4a
  • Z Formula Units: 4
  • Density: ρ = 3.55 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_1225458

  • 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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