Inorganic Solid Phases

Si2.337Ti0.889Al0.280Fe2+0.137Fe3+1.199Mn0.019Mg0.146Ca2.912Na0.025Zr0.039Y0.007Ce0.003Nd0.003Sm0.001Gd0.001Dy0.001O12 (Na0.04Ca2.89Mg0.13Zr0.03Ti0.83Mn0.02Fe1.39Al0.2[SiO4]2.47O2.12) Crystal Structure

General Information

  • Phase Label(s): Na0.04Ca2.89Mg0.13Zr0.03Ti0.83Mn0.02Fe1.39Al0.2[SiO4]2.47O2.12
  • 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; Philips PW1100 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthosilicate, oxide
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 293 reflections; I > 3σ(I), R = 0.024
  • Sample Detail(s): melanite sample from Russia, Kola Peninsula, Afrikanda complex, electron microprobe analysis, secondary ion mass spectrometry; Si2.337Ti0.889Al0.280Fe2+0.137Fe3+1.199Mn0.019Mg0.146Ca2.912Na0.025Zr0.039Y0.007Ce0.003Nd0.003Sm0.001Gd0.001Dy0.001O12, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na0.03Ca2.91Mg0.15Zr0.04Ti0.9Mn0.02Fe1.34Al0.27[SiO4]2.34O2.64
  • Alphabetic Formula: Al0.27Ca2.91Fe1.34Mg0.15Mn0.02Na0.03O2.64[SiO4]2.34Ti0.9Zr0.04
  • Published Formula: Si2.337Ti0.889Al0.280Fe2+0.137Fe3+1.199Mn0.019Mg0.146Ca2.912Na0.025Zr0.039Y0.007Ce0.003Nd0.003Sm0.001Gd0.001Dy0.001O12
  • Refined Formula: Al0.28Ca2.93Fe1.34Mg0.15Mn0.02Na0.02O12Si2.34Ti0.88Y0.01Zr0.04
  • Wyckoff Sequence: 230,hdca
  • Z Formula Units: 8
  • Density: ρ = 3.79 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_1237371

  • 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

    Citation copied