Inorganic Solid Phases

Na2Ca4REETi(Si2O7)2OF3 (Na2.3Ca3.5Ce1.11Zr0.04Ti0.64Nb0.33[Si2O7]2OF3) Crystal Structure

General Information

  • Phase Label(s): Na2.3Ca3.5Ce1.11Zr0.04Ti0.64Nb0.33[Si2O7]2OF3
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): rinkite-(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 SMART APEX (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; 1810 reflections; F > 4σ(F), R = 0.0294; wR = 0.0823
  • Sample Detail(s): rinkite sample from Greenland, Ilimaussaq complex, Kangerdluarssuk, electron microprobe analysis; Si4.13Ti4+0.64Nb0.33Zr0.04Na2.28Ca0.56Ca2.91Dy0.01Sm0.04Nd0.24Pr0.06Ce0.48La0.16Y0.10F2.60O15.40, twinned crystal (determination of cell parameters), twinned crystal, 0.07×0.20×0.25 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na2.3Ca3.5Ce1.11Zr0.04Ti0.64Nb0.33[Si2O7]2OF3
  • Alphabetic Formula: Ca3.5Ce1.11F3Na2.3Nb0.33O[Si2O7]2Ti0.64Zr0.04
  • Published Formula: Na2Ca4REETi(Si2O7)2OF3
  • Refined Formula: Ca3.44Ce1.11F3Na2.29Nb0.33O15Si4Ti0.64Zr0.03
  • Wyckoff Sequence: 14,e14ba
  • Z Formula Units: 2
  • Density: ρ = 3.52 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_1227110

  • 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

    Citation copied