Inorganic Solid Phases

(K1.0Na0.9)(Ca0.6Na0.3){Ca1.4(Nb2.7Ti1.2Fe0.05)(Nab2.65Ti1.3Fe0.05)[Si16O48](OH4.75O3.25)}·11H2O (K0.5Na0.6CaTi1.25Nb2.68Fe0.05Si8O25.63[OH]2.38[H2O]5.5) Crystal Structure

General Information

  • Phase Label(s): K0.5Na0.6CaTi1.25Nb2.68Fe0.05Si8O25.63[OH]2.38[H2O]5.5
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): labuntsovite-K,Nb [not IMA]
  • Pearson Symbol: mS102
  • Space Group: 12
  • Phase Prototype: K1.2Na0.8(Ti0.35Nb0.65)4(Mn0.6Fe0.4)Si8O26(O0.3[OH]0.7)2[H2O]6
  • Measurement Detail(s): automatic diffractometer; STOE STADI P (determination of structural parameters), X-rays, Mo Kα1 (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, silicate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, Rietveld refinement; 68 variables, RP = 0.0283; wRP = 0.0391; RB = 0.0228
  • Sample Detail(s): labuntsovite sample from Greenland, Ilimaussaq complex, powder (determination of structural parameters)

Substance Summary

  • Standard Formula: K0.5Na0.6CaTi1.25Nb2.68Fe0.05Si8O25.63[OH]2.38[H2O]5.5
  • Alphabetic Formula: CaFe0.05[H2O]5.5K0.5Na0.6Nb2.68O25.63[OH]2.38Si8Ti1.25
  • Published Formula: (K1.0Na0.9)(Ca0.6Na0.3){Ca1.4(Nb2.7Ti1.2Fe0.05)(Nab2.65Ti1.3Fe0.05)[Si16O48](OH4.75O3.25)}·11H2O
  • Refined Formula: CaFe0.05H13.38K0.50Na0.60Nb2.68O33.50Si8Ti1.25
  • Wyckoff Sequence: 12,j8i5h2gea
  • Z Formula Units: 2
  • Density: ρ = 2.63 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1020827

  • 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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