Inorganic Solid Phases

(Ba,K,Na,Ca)11−12(REE,Fe,Th)4(Ti,Nb)6(Si6O18)4(OH)12·4.5H2O (K2Ba10Ce3Ti4.5Nb1.5Fe0.5Th0.5Si24O72[OH]12[H2O]4.5) Crystal Structure

General Information

  • Phase Label(s): K2Ba10Ce3Ti4.5Nb1.5Fe0.5Th0.5Si24O72[OH]12[H2O]4.5
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): ilimaussite-(Ce)
  • Pearson Symbol: hR441
  • Space Group: 155
  • Phase Prototype: K2Ba10Th0.5Ce3Ti4.5Nb1.5Fe0.5Si24O72[OH]12[H2O]4.5
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS SMART (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, silicate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, 1762 reflections; F > 4σ(F), R = 0.077; wR = 0.207
  • Sample Detail(s): ilimaussite sample from Russia, Kola Peninsula, Khibiny massif, electron microprobe analysis; 1.32 wt.% Na2O, 39.78 wt.% SiO2, 3.33 wt.% K2O, 10.82 wt.% TiO2, 2.52 wt.% Nb2O5, 22.17 wt.% BaO, 6.59 wt.% CeO2 etc., twinned crystal (determination of cell parameters), twinned crystal, 0.05×0.15×0.15 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K2Ba10Th0.5Ce3Ti4.5Nb1.5Fe0.5Si24O72[OH]12[H2O]4.5
  • Alphabetic Formula: Ba10Ce3Fe0.5[H2O]4.5K2Nb1.5O72[OH]12Si24Th0.5Ti4.5
  • Published Formula: (Ba,K,Na,Ca)11−12(REE,Fe,Th)4(Ti,Nb)6(Si6O18)4(OH)12·4.5H2O
  • Refined Formula: Ba6.68Ca0.71Ce2.95Fe0.55H20.99K2.74Na1.51Nb0.61O88.50Si24.01Th0.33Ti4.91
  • Wyckoff Sequence: 155,f21edc7a
  • Z Formula Units: 3
  • Density: ρ = 3.74 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1616773

  • 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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