Inorganic Solid Phases

(Ca1.24Na0.17U0.49REE0.03)(Ti1.05Nb0.76Zr0.14Fe0.04Ta0.01)O6(O0.98F0.02) (Na0.17Ca1.27U0.49Zr0.14Ti1.08Nb0.78O6.98F0.02) Crystal Structure

General Information

  • Phase Label(s): Na0.17Ca1.27U0.49Zr0.14Ti1.08Nb0.78O6.98F0.02
  • 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 (determination of cell parameters), automatic diffractometer; Bruker AXS SMART (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): fluoride, oxide
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F2; 17 variables; 246 reflections; I > 2σ(I), R = 0.050; wR = 0.142
  • Sample Detail(s): betafite sample from Italy, Latium, Vico volcanic complex, Le Carcarelle, electron microprobe analysis; (Ca1.24Na0.17U0.49RE0.03)(Ti1.05Nb0.76Zr0.14Fe0.04Ta0.01)O6(O0.98F0.02), single crystal (determination of cell parameters), single crystal, 0.03×0.03×0.20 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.17Ca1.27U0.49Zr0.14Ti1.08Nb0.78O6.98F0.02
  • Alphabetic Formula: Ca1.27F0.02Na0.17Nb0.78O6.98Ti1.08U0.49Zr0.14
  • Published Formula: (Ca1.24Na0.17U0.49REE0.03)(Ti1.05Nb0.76Zr0.14Fe0.04Ta0.01)O6(O0.98F0.02)
  • Refined Formula: Ca1.32F0.02Na0.18Nb0.80O6.98Ti1.06U0.50Zr0.14
  • Wyckoff Sequence: 227,fdca
  • Z Formula Units: 8
  • Density: ρ = 5.17 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]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1121524

  • 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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