Inorganic Solid Phases

Ca2.95Fe0.03Al2.03(SiO4)1.12(OH)7.51 (Ca3Al2[SiO4]2[OH]4, T = 200 K) Crystal Structure

General Information

  • Phase Label(s): Ca3Al2[SiO4]2[OH]4
  • Structure Class(es): garnet family
  • Classification by Properties:
  • Mineral Name(s): katoite
  • Pearson Symbol: cI160
  • Space Group: 230
  • Phase Prototype: Ca3Al2[SiO4]3
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Siemens P4R (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters), T = 200 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthosilicate
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 299 reflections; F > 4σ(F), R = 0.0234; wR = 0.0468
  • Sample Detail(s): katoite sample from Hungary, Dunabogdany, Csodi Hill quarry, electron microprobe analysis; Ca2.95Fe0.03Al2.03[SiO4]1.12[OH]7.51, single crystal (determination of cell parameters), single crystal, 0.11 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca2.95Al2.03[SiO4]1.12[OH]7.51
  • Alphabetic Formula: Al2.03Ca2.95[OH]7.51[SiO4]1.12
  • Published Formula: Ca2.95Fe0.03Al2.03(SiO4)1.12(OH)7.51
  • Refined Formula: Al2Ca2.92H7.56O12Si1.10
  • Wyckoff Sequence: 230,h2dca
  • Z Formula Units: 8
  • Density: ρ = 2.90 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_1220850

  • 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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