Inorganic Solid Phases

(Ca2.97Mg0.02Y0.01)(Fe0.663Zr0.584Ti0.294Sc0.153Cr0.152Mg0.094Fe0.04Hf0.008V0.003)(Si1.898Al0.420Ti0.359Fe0.323)O12 (Ca2.97Mg0.12Sc0.15Zr0.59Ti0.66Cr0.16Fe1.03Al0.42Si1.90O12) Crystal Structure

General Information

  • Phase Label(s): Ca2.97Mg0.12Sc0.15Zr0.59Ti0.66Cr0.16Fe1.03Al0.42Si1.90O12
  • Structure Class(es): garnet family
  • Classification by Properties:
  • Mineral Name(s): kimzeyite
  • 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; λ = 0.071073 nm (determination of cell and structural parameters), T = 293(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 20 variables; 104 reflections; F > 4σ(F), R = 0.0284; wR = 0.1115
  • Sample Detail(s): garnet group sample from Russia, Sakha (Yakutia), electron microprobe analysis; composition detected as (Si2.05Al0.51Fe3+0.44)(Ti0.76Zr0.45Hf0.01Sc0.15Fe3+0.30V0.01Cr0.02Mg0.17Fe2+0.12)(Ca2.91Y0.02Mg0.07)O12, single crystal (determination of cell parameters), single crystal, 0.05×0.08×0.1 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca2.97Mg0.12Sc0.15Zr0.59Ti0.66Cr0.16Fe1.03Al0.42Si1.90O12
  • Alphabetic Formula: Al0.42Ca2.97Cr0.16Fe1.03Mg0.12O12Sc0.15Si1.90Ti0.66Zr0.59
  • Published Formula: (Ca2.97Mg0.02Y0.01)(Fe0.663Zr0.584Ti0.294Sc0.153Cr0.152Mg0.094Fe0.04Hf0.008V0.003)(Si1.898Al0.420Ti0.359Fe0.323)O12
  • Refined Formula: Al0.42Ca2.97Cr0.15Fe1.03Hf0.01Mg0.12O12Sc0.15Si1.90Ti0.65V0Y0.01Zr0.58
  • Wyckoff Sequence: 230,hdca
  • Z Formula Units: 8
  • Density: ρ = 3.80 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_1712126

  • 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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