Inorganic Solid Phases

(Ca,REE,Th,U,…)2(Nb,Ti,…)2O6(O,F) (Ca1.525Th0.075Ce0.2U0.08Ti0.84Ta0.05Nb1.1O6.5F0.5) Crystal Structure

General Information

  • Phase Label(s): Ca1.525Th0.075Ce0.2U0.08Ti0.84Ta0.05Nb1.1O6.5F0.5
  • Structure Class(es): pyrochlore family
  • Classification by Properties:
  • Mineral Name(s): calciobetafite
  • Pearson Symbol: cF88
  • Space Group: 227
  • Phase Prototype: (Na0.5Ca0.5)2Nb2O6F
  • Measurement Detail(s): automatic diffractometer; 25 (determination of cell parameters), automatic diffractometer; Philips PW1100 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): fluoride, oxide
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 13 variables; 75 reflections; F2 > 4σ(F2), R = 0.019
  • Sample Detail(s): calciobetafite sample from Italy, Campania, Campi Flegrei, Monte Procida, electron microprobe analysis; 16.0 wt.% CaO2, 4.0 wt.% CeO2, 4.5 wt.% ThO2, 4.8 wt.% UO2, 15.0 wt.% TiO2, 32.9 wt.% Nb2O5 et al., single crystal (determination of cell parameters), single crystal, 0.13×0.13×0.13 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca1.525Th0.075Ce0.2U0.08Ti0.84Ta0.05Nb1.1O6.5F0.5
  • Alphabetic Formula: Ca1.525Ce0.2F0.5Nb1.1O6.5Ta0.05Th0.075Ti0.84U0.08
  • Published Formula: (Ca,REE,Th,U,…)2(Nb,Ti,…)2O6(O,F)
  • Refined Formula: Ca1.52Ce0.20F0.50Nb0.80O6.50Ta0.12Th0.14Ti1.08U0.14
  • Wyckoff Sequence: 227,fdca
  • Z Formula Units: 8
  • Density: ρ = 4.75 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]

Anisotropic

Site
β11 [nm2]
β22 [nm2]
β33 [nm2]
β12 [nm2]
β13 [nm2]
β23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1616006

  • 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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