Inorganic Solid Phases

Ca3Fe1.6Al0.4Si2.9O12 (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; Enraf-Nonius CAD4 (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, least-squares refinement; 19 variables; 79 reflections; F > 6σ(F), R = 0.012; wR = 0.018
  • Sample Detail(s): andradite sample from U.S.A. California, San Benito County, electron microprobe analysis; 34.78 wt.% SiO2, 4.70 wt.% Al2O3, 19.49 wt.% Fe2O3, 35.67 wt.% CaO et al., single crystal (determination of cell parameters), single crystal, 0.120×0.120×0.120 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca3Fe1.6Al0.4[SiO4]2.9[OH]0.4
  • Alphabetic Formula: Al0.4Ca3Fe1.6[OH]0.4[SiO4]2.9
  • Published Formula: Ca3Fe1.6Al0.4Si2.9O12
  • Refined Formula: Al0.32Ca3Fe1.68H0.40O12Si2.88
  • Wyckoff Sequence: 230,hdca
  • Z Formula Units: 8
  • Density: ρ = 3.75 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_1616405

  • 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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