Inorganic Solid Phases

(Ca2.993Mg0.007){Al1.977Fe3+0.020Mn3+0.003Cr3+0.001}[(SiO4)2.272(O4H4)0.730] (Ca3Al2[SiO4]2.27[OH]2.92) Crystal Structure

General Information

  • Phase Label(s): Ca3Al2[SiO4]2.27[OH]2.92
  • Structure Class(es): garnet family
  • Classification by Properties:
  • Mineral Name(s): grossular/katoite
  • Pearson Symbol: cI160
  • Space Group: 230
  • Phase Prototype: Ca3Al2[SiO4]3
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; U.S.A. Illinois, Argonne National Laboratory, Advanced Photon Source, XSD-SRS, 11-BM-B beamline (determination of structural parameters), X-rays, synchrotron; λ = 0.041387 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthosilicate
  • Interpretation Detail(s): complete structure determined, Rietveld refinement, multiphase, wRP = 0.0595
  • Sample Detail(s): hydrogrossular sample from South Africa, Transvaal, Brits, electron microprobe analysis; (Ca2.993Mg0.007){Al1.977Fe3+0.020Mn3+0.003Cr3+0.001}[(SiO4)2.272(O4H4)0.730], composition of sample; amounts of isostructural phase (52.0 wt.%), powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca3Al2[SiO4]2.27[OH]2.92
  • Alphabetic Formula: Al2Ca3[OH]2.92[SiO4]2.27
  • Published Formula: (Ca2.993Mg0.007){Al1.977Fe3+0.020Mn3+0.003Cr3+0.001}[(SiO4)2.272(O4H4)0.730]
  • Refined Formula: Al1.89Ca2.81H2.48O12Si2.38
  • Wyckoff Sequence: 230,hdca
  • Z Formula Units: 8
  • Density: ρ = 3.38 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_1237108

  • 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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