Inorganic Solid Phases

[Na0.18K0.05Ca0.72Sr0.08Mn0.04Pb0.01La0.01Ce0.04Nd0.01U0.02][Nb1.48Ta0.04Ti0.16Si0.24Fe0.08][O4.63(OH)1.37]F0.46(OH)0.54 (Na0.3Sr0.1Ca0.7Ti0.2Nb1.5Fe0.1Si0.3O4.6[OH]1.9F0.5) Crystal Structure

General Information

  • Phase Label(s): Na0.3Sr0.1Ca0.7Ti0.2Nb1.5Fe0.1Si0.3O4.6[OH]1.9F0.5
  • Structure Class(es): pyrochlore family
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: cF88
  • Space Group: 227
  • Phase Prototype: (Na0.5Ca0.5)2Nb2O6F
  • Measurement Detail(s): automatic diffractometer; 25 (determination of cell parameters), automatic diffractometer; Enraf-Nonius CAD4 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, silicate, fluoride
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 14 variables; 99 reflections; F > 4σ(F), R = 0.0435
  • Sample Detail(s): pyrochlore group sample from Greenland, Qaqortoq (Julianehab), Narsarsuaq, Na0.18Sr0.08Ca0.72Ce0.04Ti0.16Ta0.04Nb1.48Mn0.04Fe0.08Si0.24O4.63[OH]1.91F0.46, single crystal (determination of cell parameters), single crystal, 0.120×0.150×0.170 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.3Sr0.1Ca0.7Ti0.2Nb1.5Fe0.1Si0.3O4.6[OH]1.9F0.5
  • Alphabetic Formula: Ca0.7F0.5Fe0.1Na0.3Nb1.5O4.6[OH]1.9Si0.3Sr0.1Ti0.2
  • Published Formula: [Na0.18K0.05Ca0.72Sr0.08Mn0.04Pb0.01La0.01Ce0.04Nd0.01U0.02][Nb1.48Ta0.04Ti0.16Si0.24Fe0.08][O4.63(OH)1.37]F0.46(OH)0.54
  • Refined Formula: Ca0.79Ce0.04F0.46Fe0.08H1.91Mn0.04Na0.20Nb1.48O6.54Si0.24Sr0.09Ta0.04Ti0.16
  • Wyckoff Sequence: 227,fdca
  • Z Formula Units: 8
  • Density: ρ = 3.83 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_1212744

  • 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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