Inorganic Solid Phases

(Ca,Na,REE,Th)2Zr2(Ti,Nb,Ta)3(Fe,Ti)O14 (CaTh0.5Ce0.3Zr2Ti2.2Ta0.4Nb0.4FeO14) Crystal Structure

General Information

  • Phase Label(s): CaTh0.5Ce0.3Zr2Ti2.2Ta0.4Nb0.4FeO14
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): zirconolite 3T
  • Pearson Symbol: hP69
  • Space Group: 152
  • Phase Prototype: CaTh0.5Ce0.3Zr2Ti2.2Ta0.4Nb0.4FeO14
  • 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): oxide
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 75 variables; 659 reflections; F2 > 2σ(F2), R = 0.063
  • Sample Detail(s): zirconolite sample from Italy, Campania, Campi Flegrei, Monte Procida, electron microprobe analysis; 10.79 wt.% CaO, 2.64 wt.% CeO2, 7.31 wt.% ThO2, 52.89 wt.% ZrO2, 7.72 wt.% Fe2O3, 14.95 wt.% TiO2 etc. for a sample from Brazil, single crystal (determination of cell parameters), single crystal, 0.05×0.09×0.20 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: CaTh0.5Ce0.3Zr2Ti2.2Ta0.4Nb0.4FeO14
  • Alphabetic Formula: CaCe0.3FeNb0.4O14Ta0.4Th0.5Ti2.2Zr2
  • Published Formula: (Ca,Na,REE,Th)2Zr2(Ti,Nb,Ta)3(Fe,Ti)O14
  • Refined Formula: Ca1.14Ce0.31FeNb0.43O14Ta0.41Th0.55Ti2.16Zr2
  • Wyckoff Sequence: 152,c10ba2
  • Z Formula Units: 3
  • Density: ρ = 5.62 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_1616008

  • 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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