Inorganic Solid Phases

(Ca2.919(15)Fe0.019(1)Mn0.011(1)Na0.003(2)Mg0.047(10))(Al0.278(61)Ti0.328(29)Fe1.394(36))Si2.820(40)O11.647H0.706 (Na0.003Ca2.92Mg0.047Ti0.328Mn0.011Fe1.413Al0.278Si2.820O11.296[OH]0.704) Crystal Structure

General Information

  • Phase Label(s): Na0.003Ca2.92Mg0.047Ti0.328Mn0.011Fe1.413Al0.278Si2.820O11.296[OH]0.704
  • 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): hydroxide, silicate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 20 variables; 360 reflections; F > 6σ(F), R = 0.0209; wR = 0.0152
  • Sample Detail(s): andradite sample from Switzerland, Valais (Wallis), Zermatt, Rimpfischgrat, sample prepared from Ti-andradite, electron microprobe analysis; Si2.820Ca2.919Fe3+1.085Fe2+0.328Ti0.328Al0.278Mg0.047Mn2+0.011Na0.003O11.647H0.706, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na0.003Ca2.92Mg0.047Ti0.328Mn0.011Fe1.413Al0.278Si2.820O11.296[OH]0.704
  • Alphabetic Formula: Al0.278Ca2.92Fe1.413Mg0.047Mn0.011Na0.003O11.296[OH]0.704Si2.820Ti0.328
  • Published Formula: (Ca2.919(15)Fe0.019(1)Mn0.011(1)Na0.003(2)Mg0.047(10))(Al0.278(61)Ti0.328(29)Fe1.394(36))Si2.820(40)O11.647H0.706
  • Refined Formula: Al0.28Ca2.92Fe1.41Mg0.05Mn0.01Na0O12Si2.82Ti0.33
  • Wyckoff Sequence: 230,hdca
  • Z Formula Units: 8
  • Density: ρ = 3.73 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_1601654

  • 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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