Inorganic Solid Phases

Na2K2Ba0.7[(Fe0.5Ti0.1Mg0.05)(H2O)1.3]{[Ti2(Ti1.9Nb0.1)(O,OH)4][Si4O12]2}·4H2O (K2Na2Ba0.7Mg0.05Ti4Nb0.1Fe0.5Si8O27[OH][H2O]5.3, p = 5.15 GPa) Crystal Structure

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General Information

  • Phase Label(s): K2Na2Ba0.7Mg0.05Ti4Nb0.1Fe0.5Si8O27[OH][H2O]5.3
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): labuntsovite-Fe
  • Pearson Symbol: mS106
  • Space Group: 12
  • Phase Prototype: K3.4Na2(Ti0.8Nb0.2)4Mn0.2Si8O26.6[OH]1.4[H2O]4.4
  • Measurement Detail(s): automatic diffractometer; 3342 (determination of cell parameters), automatic diffractometer; France, Grenoble, European Synchrotron Radiation Facility ESRF, ID09 (determination of structural parameters), X-rays, synchrotron; λ = 0.0414 nm (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters), p = 5.15 GPa (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): hydroxide, silicate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined; pressure dependence studied, full-matrix least-squares refinement on F2; 89 variables; 672 reflections; I > 3σ(I), R = 0.0816; wR = 0.1349
  • Sample Detail(s): labuntsovite-(Fe) sample from Russia, Kola Peninsula, Khibiny massif, Mt. Nyorkpakhk, energy-dispersive X-ray analysis; 4.83 wt.% Na2O, 9.13 wt.% K2O, 0.40 wt.% MgO, 7.74 wt.% BaO, 0.12 wt.% MnO, 2.21 wt.% FeO, 0.09 wt.% Al2O3, 23.88 wt.% TiO2, 3.66 wt.% Nb2O5, 39.03 wt.% SiO2, 8.91 wt.% H2O, single crystal (determination of cell parameters), single crystal, 0.23×0.23×0.25 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K2Na2Ba0.7Mg0.05Ti4Nb0.1Fe0.5Si8O27[OH][H2O]5.3
  • Alphabetic Formula: Ba0.7Fe0.5[H2O]5.3K2Mg0.05Na2Nb0.1O27[OH]Si8Ti4
  • Published Formula: Na2K2Ba0.7[(Fe0.5Ti0.1Mg0.05)(H2O)1.3]{[Ti2(Ti1.9Nb0.1)(O,OH)4][Si4O12]2}·4H2O
  • Refined Formula: Ba0.70Fe0.50H14.60K2Mg0.05Na2Nb0.10O33.30Si8Ti4
  • Wyckoff Sequence: 12,j9i4h2gea
  • Z Formula Units: 2
  • Density: ρ = 3.17 Mg·m−3
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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_1044920

  • 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)

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