Inorganic Solid Phases

(Na,Ca)2(Nb,Ti)2(O,F)7 pyrochlore (Na0.35CaCe0.15Ti0.65Nb1.35Fe0.50O6.15[OH]0.43F0.42) Crystal Structure

General Information

  • Phase Label(s): Na0.35CaCe0.15Ti0.65Nb1.35Fe0.50O6.15[OH]0.43F0.42
  • Structure Class(es): pyrochlore family
  • Classification by Properties:
  • Mineral Name(s): hydroxycalciopyrochlore
  • Pearson Symbol: cF88
  • Space Group: 227
  • Phase Prototype: (Na0.5Ca0.5)2Nb2O6F
  • Measurement Detail(s): Debye-Scherrer film (determination of cell and structural parameters), X-rays, Cu Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, fluoride, oxide
  • Interpretation Detail(s): complete structure determined, trial-and-error
  • Sample Detail(s): pyrochlore group sample from Norway, Larvik, sample prepared from pyrochlore, atomic emission spectroscopy; Nb/Ti ratio 438/67; Ti/Ce/Ca/Na/Fe2+ ratio 19/34/196/171/77; F/OH ratio 197/180, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na0.69Ca0.79Ce0.14Ti0.34Nb1.73Fe0.31O6.32[OH]0.32F0.36
  • Alphabetic Formula: Ca0.79Ce0.14F0.36Fe0.31Na0.69Nb1.73O6.32[OH]0.32Ti0.34
  • Published Formula: (Na,Ca)2(Nb,Ti)2(O,F)7 pyrochlore
  • Refined Formula: Ca0.79Ce0.14F0.36Fe0.31H0.32Na0.69Nb1.73O6.64Ti0.34
  • Wyckoff Sequence: 227,fdca
  • Z Formula Units: 8
  • Density: ρ = 4.49 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

Powder Pattern

published defraction line
2θ [°]
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_1714880

  • 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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