Inorganic Solid Phases

Na(Ca,TR,Y)2F6 (Na0.5Ca0.5Y0.2Ce0.15Nd0.15F3) Crystal Structure

General Information

  • Phase Label(s): Na0.5Ca0.5Y0.2Ce0.15Nd0.15F3
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): gagarinite-(Ce)/gagarinite-(Y)
  • Pearson Symbol: hP16
  • Space Group: 176
  • Phase Prototype: Na0.5(Ca0.5Y0.2Ce0.15Nd0.15)F3
  • Measurement Detail(s): automatic diffractometer; 24 (determination of cell parameters), automatic diffractometer; Syntex P21 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): fluoride
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 198 reflections; I > 1.96σ(I), R = 0.012; wR = 0.015
  • Sample Detail(s): gagarinite sample from Russia, Siberia, X-ray fluorescence spectroscopy; Na0.95(Sr0.02Ca0.94)(Y0.52La0.04Ce0.15Pr0.02Nd0.12Sm0.04Gd0.06Dy0.07Ho0.01Er0.03Yb0.02)F6, single crystal (determination of cell parameters), single crystal, 0.24 mm diameter (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.5Ca0.5Y0.2Ce0.15Nd0.15F3
  • Alphabetic Formula: Ca0.5Ce0.15F3Na0.5Nd0.15Y0.2
  • Published Formula: Na(Ca,TR,Y)2F6
  • Refined Formula: Ca0.50Ce0.15F3Na0.56Nd0.15Y0.20
  • Wyckoff Sequence: 176,he2c
  • Z Formula Units: 2
  • Density: ρ = 4.36 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

Anisotropic

Site
B11 [nm2]
B22 [nm2]
B33 [nm2]
2B12 [nm2]
2B13 [nm2]
2B23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1812147

  • 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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