Inorganic Solid Phases

{Mg2.63Fe0.27Ca0.09Mn0.01}[Al1.34Cr0.57Fe0.09](Si3)O12 (Ca0.1Mg2.65Cr0.6Fe0.4Al1.3[SiO4]3) Crystal Structure

General Information

  • Phase Label(s): Ca0.1Mg2.65Cr0.6Fe0.4Al1.3[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 parameters), automatic diffractometer; Picker (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; 17 variables; 513 reflections, R = 0.038; wR = 0.046
  • Sample Detail(s): pyrope sample from Venezuela, electron microprobe analysis; (Mg2.63Fe0.27Ca0.09Mn0.01)(Al1.34Cr0.57Fe0.09)(Si3)O12, single crystal (determination of cell parameters), single crystal, 0.10 mm diameter (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca0.1Mg2.6Cr0.6Fe0.4Al1.3[SiO4]3
  • Alphabetic Formula: Al1.3Ca0.1Cr0.6Fe0.4Mg2.6[SiO4]3
  • Published Formula: {Mg2.63Fe0.27Ca0.09Mn0.01}[Al1.34Cr0.57Fe0.09](Si3)O12
  • Refined Formula: Al1.34Ca0.09Cr0.58Fe0.35Mg2.64O12Si3
  • Wyckoff Sequence: 230,hdca
  • Z Formula Units: 8
  • Density: ρ = 3.75 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
B [nm2]
Type
Computed
Beq [nm2]

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_1615539

  • 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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