Inorganic Solid Phases

Na1.99(Ca3.93Sr0.02)(Ce0.41La0.16Nd0.13Pr0.04Sm0.02Dy0.01Y0.13)(Ti4+0.86Nb0.08Zr0.05)(Si2O7)2F1.20O0.80F2 (Na2Ca3.95La0.18Y0.14Ce0.45Nd0.13Ti1.05[Si2O7]2O0.8F3.2) Crystal Structure

General Information

  • Phase Label(s): Na2Ca3.95La0.18Y0.14Ce0.45Nd0.13Ti1.05[Si2O7]2O0.8F3.2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): mosandrite
  • 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; 1113 reflections; F > 4σ(F), R = 0.0633
  • Sample Detail(s): mosandrite sample from Norway, Vestfold, Larvik, Langesundsfjorden, Laven (Skadön), electron microprobe analysis; Na1.99(Ca3.93Sr0.02)(Ce0.41La0.16Nd0.13Pr0.04Sm0.02Dy0.01Y0.13)(Ti4+0.86Nb0.08Zr0.05)[Si2O7]2F1.20O0.80F2, single crystal (determination of cell parameters), single crystal, 0.18×0.21×0.33 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na2Ca3.95La0.18Y0.14Ce0.45Nd0.13Ti1.05[Si2O7]2O0.8F3.2
  • Alphabetic Formula: Ca3.95Ce0.45F3.2La0.18Na2Nd0.13O0.8[Si2O7]2Ti1.05Y0.14
  • Published Formula: Na1.99(Ca3.93Sr0.02)(Ce0.41La0.16Nd0.13Pr0.04Sm0.02Dy0.01Y0.13)(Ti4+0.86Nb0.08Zr0.05)(Si2O7)2F1.20O0.80F2
  • Refined Formula: Ca3.83Ce0.46Dy0.01F3.20La0.18Na1.99Nb0.08Nd0.14O14.80Pr0.04Si4Sm0.02Sr0.02Ti0.87Y0.15Zr0.05
  • Wyckoff Sequence: 14,e14ba
  • Z Formula Units: 2
  • Density: ρ = 3.34 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_1221593

  • 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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