Inorganic Solid Phases

(Ca2.056Fe2+0.835Mn0.026)(Al1.754Fe3+0.143Cr0.005Ti4+0.034)Si2.929O11.392(OH)0.608 (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; 425 reflections, R = 0.026; wR = 0.022
  • Sample Detail(s): hydrogarnet sample from Italy, Apennines, Liguria, Voltri group, electron microprobe analysis; (Ca2.056Fe2+0.835Mn0.026)(Al1.754Fe3+0.143Cr0.005Ti4+0.034)Si2.929O11.392[OH]0.608, single crystal (determination of cell parameters), single crystal, 0.17×0.17×0.25 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: H0.5Ca2.06Fe0.98Al1.76[SiO4]2.93[OH]0.28
  • Alphabetic Formula: Al1.76Ca2.06Fe0.98H0.5[OH]0.28[SiO4]2.93
  • Published Formula: (Ca2.056Fe2+0.835Mn0.026)(Al1.754Fe3+0.143Cr0.005Ti4+0.034)Si2.929O11.392(OH)0.608
  • Refined Formula: Al1.86Ca2.34Fe0.80O12Si2.85
  • 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
B [nm2]
Type
Computed
Beq [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1624080

  • 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