Inorganic Solid Phases

(Ca,Na,REE,☐)(Nb,Ti)(Si2O7)2(OH)F3 (Na2Ca3La0.3Ce0.8Ti0.3Nb0.7[Si2O7]2[OH]F3) Crystal Structure

General Information

  • Phase Label(s): Na2Ca3La0.3Ce0.8Ti0.3Nb0.7[Si2O7]2[OH]F3
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): roumaite
  • Pearson Symbol: mS120
  • Space Group: 9
  • Phase Prototype: Na2Ca3La0.3Ce0.8(Ti0.3Nb0.7)[Si2O7]2[OH]F3
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Siemens P4 (determination of structural parameters), X-rays, synchrotron; λ = 0.07001 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, disilicate, fluoride
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 191 variables; 4558 reflections; F > 4σ(F), R = 0.0861; wR = 0.2432
  • Sample Detail(s): roumaite sample from Guinea, Loos Islands, Roume Island, electron microprobe analysis; (Ca2.97Na2.04Ce0.65La0.25Nd0.11Y0.05)(Nb0.64Ti0.29)(Si2O7)2F2.75O0.38, twinned crystal (determination of cell parameters), twinned crystal, 0.05×0.05×0.1 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na2Ca3La0.3Ce0.8Ti0.3Nb0.7[Si2O7]2[OH]F3
  • Alphabetic Formula: Ca3Ce0.8F3La0.3Na2Nb0.7[OH][Si2O7]2Ti0.3
  • Published Formula: (Ca,Na,REE,☐)(Nb,Ti)(Si2O7)2(OH)F3
  • Refined Formula: Ca3.16Ce1.22F3HNa2.07Nb0.55O15Si4Ti0.45
  • Wyckoff Sequence: 9,a30
  • Z Formula Units: 4
  • Density: ρ = 3.46 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_1225463

  • 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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