Inorganic Solid Phases

Ti(☐,Ca,Na)3(Ca,REE)4(Si2O7)2[H2O,OH,F]4·H2O (Na0.27Ca3.76Y0.21Ce0.86Ti[Si2O7]2[OH]2F[H2O]2) Crystal Structure

General Information

  • Phase Label(s): Na0.27Ca3.76Y0.21Ce0.86Ti[Si2O7]2[OH]2F[H2O]2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): mosandrite-(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; 24 (determination of cell parameters), automatic diffractometer; Bruker AXS P4 (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, disilicate, fluoride, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 149 variables; 1326 reflections; F > 4σ(F), R = 0.0515; wR = 0.130
  • Sample Detail(s): mosandrite sample from Norway, Langesund Fjord, electron microprobe analysis, thermogravimetry; (Ti0.93Nb0.08)(1.65Ca0.90Na0.29Mn0.07Al0.06Fe2+0.03)(Ca2.80Ce3+0.42La0.20Pr0.06Nd0.11Sm0.01Gd0.01Dy0.01Er0.02Yb0.01Y0.21Zr0.10Th0.04)(Si2O7)2[(OH)3.01F0.92]·2H2O, single crystal (determination of cell parameters), single crystal, 0.10×0.12×0.25 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.27Ca3.76Y0.21Ce0.86Ti[Si2O7]2[OH]2F[H2O]2
  • Alphabetic Formula: Ca3.76Ce0.86F[H2O]2Na0.27[OH]2[Si2O7]2TiY0.21
  • Published Formula: Ti(☐,Ca,Na)3(Ca,REE)4(Si2O7)2[H2O,OH,F]4·H2O
  • Refined Formula: Ca3.82Ce0.98F0.90H6.02Na0.28Nb0.04O18.10Si4Ti0.96
  • Wyckoff Sequence: 14,e14ba
  • Z Formula Units: 2
  • Density: ρ = 3.37 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]

Powder Pattern

published defraction line
d [Å]
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_1223855

  • 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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