Inorganic Solid Phases

(Ca2.933(33)Mn0.050(19)Na0.012(8)Mg0.005(2))(Mg0.050(19)Al0.496(103)V0.056(12)Ti0.224(84)Fe1.174(117))(Si2.794(66)Ti0.075(28)Fe0.131(13))O12.016 (Na0.012Ca2.933Mg0.055Ti0.299V0.056Mn0.050Fe1.305Al0.496Si2.794O12.016) Crystal Structure

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General Information

  • Phase Label(s): Na0.012Ca2.933Mg0.055Ti0.299V0.056Mn0.050Fe1.305Al0.496Si2.794O12.016
  • 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; 18 (determination of cell parameters), automatic diffractometer; Siemens P4R (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): silicate
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 21 variables; 299 reflections; F > 6σ(F), R = 0.0276; wR = 0.0227
  • Sample Detail(s): andradite sample from Namibia, Okahandja, sample prepared from Ti-andradite, electron microprobe analysis; Si2.794Ca2.933Fe3+1.305Ti0.299Al0.496Mg0.055Mn2+0.050Na0.012V3+0.056O12.016, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na0.012Ca2.933Mg0.055Ti0.299V0.056Mn0.050Fe1.305Al0.496Si2.794O12.016
  • Alphabetic Formula: Al0.496Ca2.933Fe1.305Mg0.055Mn0.050Na0.012O12.016Si2.794Ti0.299V0.056
  • Published Formula: (Ca2.933(33)Mn0.050(19)Na0.012(8)Mg0.005(2))(Mg0.050(19)Al0.496(103)V0.056(12)Ti0.224(84)Fe1.174(117))(Si2.794(66)Ti0.075(28)Fe0.131(13))O12.016
  • Refined Formula: Al0.50Ca2.93Fe1.31Mg0.06Mn0.05Na0.01O12Si2.79Ti0.30V0.06
  • Wyckoff Sequence: 230,hdca
  • Z Formula Units: 8
  • Density: ρ = 3.78 Mg·m−3
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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_1601655

  • 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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