Inorganic Solid Phases

Ca3Fe1.54Mn0.20Al0.26(SiO4)1.65(O4H4)1.35 (Ca3Fe1.5Al0.5[SiO4]2.8[OH]0.8) Crystal Structure

General Information

  • Phase Label(s): Ca3Fe1.5Al0.5[SiO4]2.8[OH]0.8
  • 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; Siemens P4R (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthosilicate
  • Interpretation Detail(s): positions of non-H atoms determined, 20 variables; 222 reflections; I > 6σ(I), R = 0.0238; wR = 0.0273
  • Sample Detail(s): andradite sample from South Africa, Northern Cape Province, Kalahari manganese field, Wessel's mine, electron microprobe analysis; Ca3Fe1.54Mn0.20Al0.26[SiO4]1.65[O4H4]1.35, single crystal (determination of cell parameters), single crystal, 0.05×0.1×0.4 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: H5.4Ca3Fe1.74Al0.26[SiO4]1.65O5.4
  • Alphabetic Formula: Al0.26Ca3Fe1.74H5.4O5.4[SiO4]1.65
  • Published Formula: Ca3Fe1.54Mn0.20Al0.26(SiO4)1.65(O4H4)1.35
  • Refined Formula: Al0.26Ca3Fe1.74O12Si1.65
  • Wyckoff Sequence: 230,hdca
  • Z Formula Units: 8
  • Density: ρ = 3.31 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

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_1618176

  • 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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