Inorganic Solid Phases

(Ba,Na)10K3Na4.5Ce5(Nb,Ti)6[Si12O36][Si9O18(O,OH)24]O6 (K3.4Na5.8Ba8.3Ce3.7Ti2Nb3.7Fe1.6Si21O68.8[OH]15.2) Crystal Structure

General Information

  • Phase Label(s): K3.4Na5.8Ba8.3Ce3.7Ti2Nb3.7Fe1.6Si21O68.8[OH]15.2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): ilimaussite-(Ce)
  • Pearson Symbol: hR441
  • Space Group: 155
  • Phase Prototype: K3.4Na5.8Ba8.3Ce3.7Ti2Nb3.7Fe1.6Si21O68.8[OH]15.2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Nonius KAPPA (determination of structural parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, silicate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 116 variables; 1663 reflections; F > 4σ(F), R = 0.11; wR = 0.41
  • Sample Detail(s): ilimaussite sample from Greenland, Ilimaussaq complex, Taseq slope, chemical analysis; 7.00 wt.% Na2O, 3.80 wt.% K2O, 23.62 wt.% BaO, 2.5 wt.% La2O3, 5.8 wt.% Ce2O3, 0.7 wt.% Pr2O3, 1.6 wt.% Nd2O3, 3.18 wt.% Fe2O3, 31.28 wt.% SiO2, 1.64 wt.% TiO2, 13.20 Nb2O5, single crystal (determination of cell parameters), single crystal, 0.08×0.11×0.14 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K3.4Na5.8Ba8.3Ce3.7Ti2Nb3.7Fe1.6Si21O68.8[OH]15.2
  • Alphabetic Formula: Ba8.3Ce3.7Fe1.6K3.4Na5.8Nb3.7O68.8[OH]15.2Si21Ti2
  • Published Formula: (Ba,Na)10K3Na4.5Ce5(Nb,Ti)6[Si12O36][Si9O18(O,OH)24]O6
  • Refined Formula: Ba7.90Ce3.70Fe1.60H12K3.40Na5.80Nb3.70O84Si21Sr0.10Th0.30Ti2
  • Wyckoff Sequence: 155,f21edc7a
  • Z Formula Units: 3
  • Density: ρ = 3.58 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]

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_1321158

  • 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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