Inorganic Solid Phases

(Mg0.92Ca0.03Fe0.05)3Al2Si3O12 (Ca0.09Mg2.76Fe0.15Al2[SiO4]3, T = 1173 K) Crystal Structure

General Information

  • Phase Label(s): Ca0.09Mg2.76Fe0.15Al2[SiO4]3
  • Structure Class(es): garnet family
  • Classification by Properties:
  • Mineral Name(s): pyrope
  • Pearson Symbol: cI160
  • Space Group: 230
  • Phase Prototype: Ca3Al2[SiO4]3
  • Measurement Detail(s): automatic diffractometer (determination of cell and structural parameters), neutrons; λ = 0.10462 nm (determination of cell and structural parameters), T = 1173 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthosilicate
  • Interpretation Detail(s): complete structure determined; anharmonic displacement parameters determined; temperature dependence studied, full-matrix least-squares refinement on F2; 477 reflections, R = 0.0280; wR = 0.0330
  • Sample Detail(s): pyrope sample from Italy, Alps, Piedmont, Dora Maira massif, electron microprobe analysis; (Mg0.92Ca0.03Fe0.05)3Al2Si3O12, single crystal (determination of cell parameters), single crystal, 2.83×2.87×3.02 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca0.09Mg2.76Fe0.15Al2[SiO4]3
  • Alphabetic Formula: Al2Ca0.09Fe0.15Mg2.76[SiO4]3
  • Published Formula: (Mg0.92Ca0.03Fe0.05)3Al2Si3O12
  • Refined Formula: Al2Ca0.09Fe0.15Mg2.76O12Si3
  • Wyckoff Sequence: 230,hdca
  • Z Formula Units: 8
  • Density: ρ = 3.52 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

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_1014143

  • 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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