Inorganic Solid Phases

(Ce,Nd,La)(Fe3+,Fe2+,Ti4+,Al)3O2(Si2O7)1−x+y(AsO3)1+x−y(OH)3x−3y, x= 0.47, y= 0.31 (CeTiFe2[Si2O7]0.84[AsO3]1.16O2[OH]0.48) Crystal Structure

General Information

  • Phase Label(s): CeTiFe2[Si2O7]0.84[AsO3]1.16O2[OH]0.48
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): cervandonite-(Ce)
  • Pearson Symbol: hR69
  • Space Group: 160
  • Phase Prototype: Ce(Ti0.33Fe0.67)3[Si2O7]0.84[AsO3]1.16O2[OH]0.48
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS APEX II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): arsenite, hydroxide, disilicate, oxide
  • Interpretation Detail(s): positions of non-H atoms in average structure determined, least-squares refinement; 60 variables; 441 reflections; I > 2σ(I), R = 0.0380; wR = 0.0887
  • Sample Detail(s): cervandonite sample from Italy, Alps, Piedmont, Val d'Ossola, Pizzo Cervandone, twinned crystal (determination of cell parameters), twinned crystal, 0.02×0.03×0.08 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: CeTiFe2[Si2O7]0.84[AsO3]1.16O2[OH]0.48
  • Alphabetic Formula: [AsO3]1.16CeFe2O2[OH]0.48[Si2O7]0.84Ti
  • Published Formula: (Ce,Nd,La)(Fe3+,Fe2+,Ti4+,Al)3O2(Si2O7)1−x+y(AsO3)1+x−y(OH)3x−3y, x= 0.47, y= 0.31
  • Refined Formula: As1.16CeFe3H0.48O11.84Si1.68
  • Wyckoff Sequence: 160,b4a11
  • Z Formula Units: 3
  • Density: ρ = 4.57 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_1221639

  • 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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