Inorganic Solid Phases

Ca1.925Fe0.745Al2.265Ti0.004Si3.037O12(OH) (Ca2Fe0.7Al2.3[SiO4][Si2O7]O[OH]) Crystal Structure

General Information

  • Phase Label(s): Ca2Fe0.7Al2.3[SiO4][Si2O7]O[OH]
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): epidote
  • Pearson Symbol: mP42
  • Space Group: 11
  • Phase Prototype: Ca2FeAl2[SiO4][Si2O7]O[OH]
  • Measurement Detail(s): automatic diffractometer; 37 (determination of cell parameters), automatic diffractometer; Germany, Garching, Forschungs-Neutronenquelle Heinz Maier-Leibnitz, FRM II reactor, HEiDi (determination of structural parameters), neutrons; λ = 0.05500 nm (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthosilicate, disilicate, oxide
  • Interpretation Detail(s): complete structure determined; temperature dependence studied, least-squares refinement; 127 variables; 1756 reflections; F > 4σ(F), R = 0.0351; wR = 0.0486
  • Sample Detail(s): epidote sample from Italy, Alps, Lumbardy, Val Sissone, single crystal (determination of cell parameters), single crystal, 2.3×2.5×4 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca2Fe0.7Al2.3[SiO4][Si2O7]O[OH]
  • Alphabetic Formula: Al2.3Ca2Fe0.7O[OH][SiO4][Si2O7]
  • Published Formula: Ca1.925Fe0.745Al2.265Ti0.004Si3.037O12(OH)
  • Refined Formula: Al2.27Ca2Fe0.73HO13Si3
  • Wyckoff Sequence: 11,f3e13ca
  • Z Formula Units: 2
  • Density: ρ = 3.43 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_1225611

  • 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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