Inorganic Solid Phases

HCaFe2+2Fe3+O2[Si2O7] (CaFe3[Si2O7]O[OH] mon) Crystal Structure

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General Information

  • Phase Label(s): CaFe3[Si2O7]O[OH] mon
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): ilvaite M
  • Pearson Symbol: mP60
  • Space Group: 14
  • Phase Prototype: CaFe3[Si2O7]O[OH]
  • Measurement Detail(s): automatic diffractometer; 25 (determination of cell parameters), automatic diffractometer; Rigaku AFC5 (determination of structural parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of cell and structural parameters), T = 297 K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): hydroxide, disilicate, oxide
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 6297 reflections; I > 2σ(I), R = 0.0323; wR = 0.0334
  • Sample Detail(s): ilvaite sample from Japan, Shimane Prefecture, Tsumo mine, single crystal (determination of cell parameters), single crystal, 0.25 mm diameter (determination of structural parameters)

Substance Summary

  • Standard Formula: CaFe3[Si2O7]O[OH]
  • Alphabetic Formula: CaFe3O[OH][Si2O7]
  • Published Formula: HCaFe2+2Fe3+O2[Si2O7]
  • Refined Formula: CaFe3HO9Si2
  • Wyckoff Sequence: 14,e15
  • Z Formula Units: 4
  • Density: ρ = 4.05 Mg·m−3
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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
B [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
β11 [nm2]
β22 [nm2]
β33 [nm2]
β12 [nm2]
β13 [nm2]
β23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1001749

  • 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)

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