Inorganic Solid Phases

(Ca2.91Mn0.05Fe0.04)(Al1.33Fe0.65Ti0.02)(Si2.97Al0.03)O12 (Ca2.91Ti0.02Mn0.05Fe0.69Al1.36Si2.97O12 orth) Crystal Structure

General Information

  • Phase Label(s): Ca2.91Ti0.02Mn0.05Fe0.69Al1.36Si2.97O12 orth
  • Structure Class(es): garnet family
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: oF320
  • Space Group: 70
  • Phase Prototype: Ca3(Al0.8Fe0.2)2[SiO4]3
  • Measurement Detail(s): automatic diffractometer; 15 (determination of cell parameters), automatic diffractometer; Syntex P21 (determination of structural parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of cell and structural parameters), T = 297 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate
  • Interpretation Detail(s): complete structure determined, least-squares refinement, R = 0.038
  • Sample Detail(s): grossular sample from North Korea, Whanghedo, Munam, electron microprobe analysis; (Ca2.91Mn0.05Fe0.04)(Al1.33Fe0.65Ti0.02)(Si2.97Al0.03)O12, single crystal (determination of cell parameters), single crystal, 0.05×0.10×0.25 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca2.91Ti0.02Mn0.05Fe0.69Al1.36Si2.97O12
  • Alphabetic Formula: Al1.36Ca2.91Fe0.69Mn0.05O12Si2.97Ti0.02
  • Published Formula: (Ca2.91Mn0.05Fe0.04)(Al1.33Fe0.65Ti0.02)(Si2.97Al0.03)O12
  • Refined Formula: Al1.33Ca3Fe0.67O12Si3
  • Wyckoff Sequence: 70,h8edcba
  • Z Formula Units: 16
  • Density: ρ = 3.69 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_1002329

  • 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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