Inorganic Solid Phases

Ca3(U6+Zr)(Fe3+2Fe2+)O12 (Ca3UZrFe3O12) Crystal Structure

General Information

  • Phase Label(s): Ca3UZrFe3O12
  • Structure Class(es): garnet family
  • Classification by Properties:
  • Mineral Name(s): elbrusite
  • Pearson Symbol: cI160
  • Space Group: 230
  • Phase Prototype: Ca3Al2[SiO4]3
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS SMART APEX II (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): oxide
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 19 variables; 214 reflections, R = 0.0539; wR = 0.1332
  • Sample Detail(s): elbrusite sample from Russia, Kabardino-Balkaria, Caucasus, Verkhne-Chegemskoe plateau, electron microprobe analysis; (Ca3.040Th0.018Y0.001)(U6+0.658Zr1.040Sn0.230Hf0.009Mg0.004)(Fe3+1.575Fe2+0.559Al0.539Ti4+0.199Si0.099Sn0.025V5+0.004)O12, single crystal (determination of cell parameters), single crystal, 0.010×0.020×0.020 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca3UZrFe3O12
  • Alphabetic Formula: Ca3Fe3O12UZr
  • Published Formula: Ca3(U6+Zr)(Fe3+2Fe2+)O12
  • Refined Formula: Ca3Fe1.52O12Si1.48Zr2
  • Wyckoff Sequence: 230,hdca
  • Z Formula Units: 8
  • Density: ρ = 5.38 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_1224772

  • 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