Inorganic Solid Phases

{Ca0.99Mn0.01}3[Fe0.94Al0.06]2(Si)3O12 (Ca2.98Mn0.02Fe1.16Al0.91Si2.93O12) Crystal Structure

General Information

  • Phase Label(s): Ca2.98Mn0.02Fe1.16Al0.91Si2.93O12
  • 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; Rigaku AFC6R (determination of structural parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of cell and structural parameters), T = 296 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 260 variables; 3145 reflections; F > 2σ(F), R = 0.068; wR = 0.024
  • Sample Detail(s): andradite sample from U.S.A. Nevada, Sonoma Range, electron microprobe analysis; 36.41 wt.% SiO2, 1.22 wt.% Al2O3, 29.16 wt.% Fe2O3, 33.16 wt.% CaO, 0.54 wt.% MnO et al., single crystal (determination of cell parameters), single crystal, 0.07×0.08×0.09 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca2.97Mn0.03Fe1.88Al0.12Si3O12
  • Alphabetic Formula: Al0.12Ca2.97Fe1.88Mn0.03O12Si3
  • Published Formula: {Ca0.99Mn0.01}3[Fe0.94Al0.06]2(Si)3O12
  • Refined Formula: Al0.09Ca2.97Fe1.41Mn0.03O12Si3
  • Wyckoff Sequence: 2,i36hgfedcba
  • Z Formula Units: 4
  • Density: ρ = 3.84 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_1616476

  • 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