Inorganic Solid Phases

(Ca2.894(25)Mn0.025(2)Na0.019(1)Mg0.062(4))(Mg0.041(2)Al0.224(8)Ti0.594(10)Fe1.141(28))(Si2.459(19)Ti0.198(3)Fe0.344(8))O12.096 (Na0.026Ca2.927Mg0.074Ti0.436Mn0.031Fe1.665Al0.097Si2.744O12.048) Crystal Structure

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General Information

  • Phase Label(s): Na0.026Ca2.927Mg0.074Ti0.436Mn0.031Fe1.665Al0.097Si2.744O12.048
  • 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; 295 reflections; F > 6σ(F), R = 0.0265; wR = 0.0200
  • Sample Detail(s): andradite sample from Germany, Baden-Württemberg, Kaiserstuhl, sample prepared from Ti-andradite, electron microprobe analysis; Si2.459Ca2.894Fe3+1.485Ti0.792Al0.224Mg0.103Mn2+0.025Na0.019O12.096, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na0.019Ca2.894Mg0.103Ti0.792Mn0.025Fe1.485Al0.224Si2.458O12.096
  • Alphabetic Formula: Al0.224Ca2.894Fe1.485Mg0.103Mn0.025Na0.019O12.096Si2.458Ti0.792
  • Published Formula: (Ca2.894(25)Mn0.025(2)Na0.019(1)Mg0.062(4))(Mg0.041(2)Al0.224(8)Ti0.594(10)Fe1.141(28))(Si2.459(19)Ti0.198(3)Fe0.344(8))O12.096
  • Refined Formula: Al0.22Ca2.89Fe1.49Mg0.10Mn0.02Na0.02O12Si2.46Ti0.79
  • Wyckoff Sequence: 230,hdca
  • Z Formula Units: 8
  • Density: ρ = 3.80 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_1601651

  • 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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