Inorganic Solid Phases

Ca3(Al,Fe)2[SiO4]3 (Ca3Fe1.16Al0.84[SiO4]3) Crystal Structure

General Information

  • Phase Label(s): Ca3Fe1.16Al0.84[SiO4]3
  • Structure Class(es): garnet family
  • Classification by Properties:
  • Mineral Name(s): andradite/grossular O
  • Pearson Symbol: oF320
  • Space Group: 70
  • Phase Prototype: Ca3(Al0.8Fe0.2)2[SiO4]3
  • Measurement Detail(s): automatic diffractometer; 24 (determination of cell parameters), automatic diffractometer; Nicolet P3/R3 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthosilicate
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 1904 reflections; F > 4σ(F), R = 0.0274; wR = 0.0463
  • Sample Detail(s): garnet group sample from Russia, Urals, Bazhenovskoe deposit, single crystal (determination of cell parameters), single crystal, 0.27 mm diameter (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca3Fe1.16Al0.84[SiO4]3
  • Alphabetic Formula: Al0.84Ca3Fe1.16[SiO4]3
  • Published Formula: Ca3(Al,Fe)2[SiO4]3
  • Refined Formula: Al0.83Ca3Fe1.17O12Si3
  • Wyckoff Sequence: 70,h8edcba
  • Z Formula Units: 16
  • Density: ρ = 3.78 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1922682

  • 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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