Inorganic Solid Phases

(Ca2.99Mg0.03)(Fe3+0.67Cr0.54Al0.33Ti0.29Zr0.15)(Si2.42Ti0.24Fe0.18Al0.14)O12(OH)0.11 (Ca2.99Mg0.03Zr0.15Ti0.53Cr0.54Fe0.85Al0.5[SiO4]2.42O2.32[OH]0.11) Crystal Structure

General Information

  • Phase Label(s): Ca2.99Mg0.03Zr0.15Ti0.53Cr0.54Fe0.85Al0.5[SiO4]2.42O2.32[OH]0.11
  • Structure Class(es): garnet family
  • Classification by Properties:
  • Mineral Name(s): andradite
  • Pearson Symbol: cI160
  • Space Group: 230
  • Phase Prototype: Ca3Al2[SiO4]3
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS SMART APEX (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthosilicate, oxide
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement on F2; 616 reflections, R = 0.0374
  • Sample Detail(s): andradite sample from Greece, Thrace, Rhodope massif, Maronia skarn, electron microprobe analysis; (Ca2.99Mg0.03)(Ti0.5Cr0.6Fe3+0.9Zr0.2)(Si2.4Al0.5)O12, single crystal (determination of cell parameters), single crystal, 0.06×0.16×0.29 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca2.99Mg0.03Zr0.15Ti0.53Cr0.54Fe0.85Al0.5[SiO4]2.42O2.32[OH]0.11
  • Alphabetic Formula: Al0.5Ca2.99Cr0.54Fe0.85Mg0.03O2.32[OH]0.11[SiO4]2.42Ti0.53Zr0.15
  • Published Formula: (Ca2.99Mg0.03)(Fe3+0.67Cr0.54Al0.33Ti0.29Zr0.15)(Si2.42Ti0.24Fe0.18Al0.14)O12(OH)0.11
  • Refined Formula: Al0.48Ca3Cr0.55Fe0.86O12Si2.44Ti0.54Zr0.15
  • Wyckoff Sequence: 230,hdca
  • Z Formula Units: 8
  • Density: ρ = 3.85 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

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1223407

  • 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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