Inorganic Solid Phases

Mn8M59O39[(Ti,Zr)29O86]2; Ca3.17Mn1.39U0.92Zr0.79Ti8.57Fe0.30Al0.34O26.09; Ca24.47Mn21.97U7.71Al2.46Ti59.84Zr8.56O211 (Ca24.5U7.7Zr8.6Ti59.6Mn19.8Fe2.3Al2.5O211) Crystal Structure

General Information

  • Phase Label(s): Ca24.5U7.7Zr8.6Ti59.6Mn19.8Fe2.3Al2.5O211
  • Structure Class(es): pyrochlore family
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: cF1392
  • Space Group: 216
  • Phase Prototype: Ca24.5U7.7Zr8.6Ti59.6Mn19.8Fe2.3Al2.5O211
  • Measurement Detail(s): automatic diffractometer; 40653 (determination of cell parameters), automatic diffractometer; Bruker AXS APEX II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): oxide
  • Interpretation Detail(s): complete structure determined; absolute structure determined, full-matrix least-squares refinement on F2; 139 variables; 1316 reflections; I > 2σ(I), R = 0.0739; wR = 0.2305
  • Sample Detail(s): sample prepared from TiO2 rutile, MnO, CaO, Al2O3, Fe2O3 (hematite), ZrO2, UO2, energy-dispersive X-ray analysis; Ca3.17Mn1.39U0.92Zr0.79Ti8.57Fe0.30Al0.34O26.09, twinned crystal (determination of cell parameters), twinned crystal, 0.02×0.06×0.18 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca24.5U7.7Zr8.6Ti59.6Mn19.8Fe2.3Al2.5O211
  • Alphabetic Formula: Al2.5Ca24.5Fe2.3Mn19.8O211Ti59.6U7.7Zr8.6
  • Published Formula: Mn8M59O39[(Ti,Zr)29O86]2; Ca3.17Mn1.39U0.92Zr0.79Ti8.57Fe0.30Al0.34O26.09; Ca24.47Mn21.97U7.71Al2.46Ti59.84Zr8.56O211
  • Refined Formula: Al2.44Ca24.48Mn21.99O211Ti59.84U7.69Zr8.56
  • Wyckoff Sequence: 216,i3h17g3f2e10ca
  • Z Formula Units: 4
  • Density: ρ = 4.98 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_1126657

  • 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