Inorganic Solid Phases

Na6CaNb6[Si4O12]O14F2·4H2O; K0.18Na5.03Ca1.79Ti1.02Nb4.98Si4O26F2·4H2O (K0.2Na5.0Ca1.8Ti1.0Nb5.0Si4O26F2[H2O]4) Crystal Structure

General Information

  • Phase Label(s): K0.2Na5.0Ca1.8Ti1.0Nb5.0Si4O26F2[H2O]4
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): komarovite
  • Pearson Symbol: oS104
  • Space Group: 65
  • Phase Prototype: K0.2Na5.0Ca1.8(Ti0.17Nb0.83)6Si4O26F2[H2O]4
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate, fluoride, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 87 variables; 1116 reflections; I > 2σ(I), R = 0.0466; wR = 0.1211
  • Sample Detail(s): komarovite sample from Greenland, Ilimaussaq complex, electron microprobe analysis; Na5.43K0.04Ca0.82Ce0.09La0.05Fe0.03Ti0.57Nb5.58[Si4O12]O13.89F2.19[H2O]4, single crystal (determination of cell parameters), single crystal, 0.018×0.0.026×0.2 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K0.2Na5.0Ca1.8Ti1.0Nb5.0Si4O26F2[H2O]4
  • Alphabetic Formula: Ca1.8F2[H2O]4K0.2Na5.0Nb5.0O26Si4Ti1.0
  • Published Formula: Na6CaNb6[Si4O12]O14F2·4H2O; K0.18Na5.03Ca1.79Ti1.02Nb4.98Si4O26F2·4H2O
  • Refined Formula: Ca1.79F2H8K0.18Na5.03Nb4.98O30Si4Ti1.02
  • Wyckoff Sequence: 65,r2pon2kj3i3gfe
  • Z Formula Units: 2
  • Density: ρ = 3.36 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_1624483

  • 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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