Inorganic Solid Phases

(Fe1.88Ca0.75Mg0.24Mn0.10)(Al1.96Fe0.03Ti0.01)Si3.01O12 (Ca0.8Mg0.2Mn0.1Fe1.9Al2[SiO4]3) Crystal Structure

General Information

  • Phase Label(s): Ca0.8Mg0.2Mn0.1Fe1.9Al2[SiO4]3
  • Structure Class(es): garnet family
  • Classification by Properties: nonmetal
  • Mineral Name(s): almandine/grossular
  • Pearson Symbol: cI160
  • Space Group: 230
  • Phase Prototype: Ca3Al2[SiO4]3
  • Measurement Detail(s): automatic diffractometer; 25 (determination of cell parameters), automatic diffractometer; Nicolet 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; 428 reflections; I > 3σ(I), R = 0.033; wR = 0.024
  • Sample Detail(s): pyralspite-grandite sample from Turkey, Sivrihisar-Balcikhisar, electron microprobe analysis; 37.86 wt.% SiO2, 20.93 wt.% Al2O3, 28.74 wt.% FeO, 1.53 wt.% MnO, 2.02 wt.% MgO, 8.84 wt.% CaO, 0.11 wt.% TiO2, single crystal (determination of cell parameters), single crystal, 0.08 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca0.8Mg0.2Mn0.1Fe1.9Al2[SiO4]3
  • Alphabetic Formula: Al2Ca0.8Fe1.9Mg0.2Mn0.1[SiO4]3
  • Published Formula: (Fe1.88Ca0.75Mg0.24Mn0.10)(Al1.96Fe0.03Ti0.01)Si3.01O12
  • Refined Formula: Al2Ca0.75Fe1.89Mg0.24Mn0.12O12Si3
  • Wyckoff Sequence: 142,g3e2cba
  • Z Formula Units: 8
  • Density: ρ = 4.05 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_1616883

  • 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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