Inorganic Solid Phases

Na3Ca3REENb(Si2O7)2OF3, Na2.77(Ca3.01Sr0.04)(Ce0.55La0.23Nd0.22Pr0.06Sm0.03Gd0.02Y0.04)(Nb0.77Ti4+0.24Ta0.01)(Si2O7)2(O1.24F0.76)F2 (Na2.77Ca3.05La0.23Ce0.72Nd0.22Ti0.24Nb0.78[Si2O7]2O1.24F2.76) Crystal Structure

General Information

  • Phase Label(s): Na2.77Ca3.05La0.23Ce0.72Nd0.22Ti0.24Nb0.78[Si2O7]2O1.24F2.76
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): nacareniobsite-(Ce)
  • Pearson Symbol: mP60
  • Space Group: 14
  • Phase Prototype: Na2.1Ca3.7Ce1.1(Ti0.6Nb0.3Al0.1)[Si2O7]2(O0.25F0.75)4
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS P4 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): disilicate, fluoride, oxide
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F2; 1866 reflections, R = 0.065
  • Sample Detail(s): nacareniobsite sample from Greenland, Ilimaussaq complex, Kvanefield, electron microprobe analysis; Na2.77(Ca3.01Sr0.04)(Ce0.55La0.23Nd0.22Pr0.06Sm0.03Gd0.02Y0.04)(Nb0.77Ti4+0.24Ta0.01)[Si2O7]2[O1.24F0.76]F2, twinned crystal (determination of cell parameters), twinned crystal, 0.015×0.18×0.23 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na2.77Ca3.05La0.23Ce0.72Nd0.22Ti0.24Nb0.78[Si2O7]2O1.24F2.76
  • Alphabetic Formula: Ca3.05Ce0.72F2.76La0.23Na2.77Nb0.78Nd0.22O1.24[Si2O7]2Ti0.24
  • Published Formula: Na3Ca3REENb(Si2O7)2OF3, Na2.77(Ca3.01Sr0.04)(Ce0.55La0.23Nd0.22Pr0.06Sm0.03Gd0.02Y0.04)(Nb0.77Ti4+0.24Ta0.01)(Si2O7)2(O1.24F0.76)F2
  • Refined Formula: Ca2.91Ce0.57F2.76Gd0.01La0.23Na2.90Nb0.75Nd0.22O15.24Pr0.06Si4Sm0.02Sr0.04Ta0.01Ti0.24Y0.04
  • Wyckoff Sequence: 14,e14ba
  • Z Formula Units: 2
  • Density: ρ = 3.56 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_1221692

  • 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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