Inorganic Solid Phases

(Ca,Mn)2Zr2Nb2TiFeO14 (Ca0.66Y0.20Th0.25Ce0.59Zr1.40Ti1.24Nb1.81Mn1.15Fe0.70O14) Crystal Structure

General Information

  • Phase Label(s): Ca0.66Y0.20Th0.25Ce0.59Zr1.40Ti1.24Nb1.81Mn1.15Fe0.70O14
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): laachite
  • Pearson Symbol: mS92
  • Space Group: 15
  • Phase Prototype: Ca0.66Y0.20Th0.25Ce0.59Zr1.40Ti1.24Nb1.81Mn1.15Fe0.70O14
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS APEX II DUO (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, full-matrix least-squares refinement on F2; 1974 reflections; F > 4σ(F), R = 0.031; wR = 0.076
  • Sample Detail(s): laachite sample from Germany, Rhineland-Palatinate, Eifel, Laacher See, electron microprobe analysis; (Ca0.66Mn0.37Th0.25Y0.20La0.11Ce0.34Nd0.11)(Zr1.36Mn0.64)(Nb1.81Ti1.19)(Fe0.69Al0.17Mn0.14)O14.00, twinned crystal (determination of cell parameters), twinned crystal, 0.01×0.03×0.15 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca0.66Y0.20Th0.25Ce0.59Zr1.40Ti1.24Nb1.81Mn1.15Fe0.70O14
  • Alphabetic Formula: Ca0.66Ce0.59Fe0.70Mn1.15Nb1.81O14Th0.25Ti1.24Y0.20Zr1.40
  • Published Formula: (Ca,Mn)2Zr2Nb2TiFeO14
  • Refined Formula: Al0.16Ca0.60Ce0.30Fe0.68La0.10Mn1.18Nb1.54Nd0.10O14Th0.28Ti1.30Y0.20Zr1.56
  • Wyckoff Sequence: 15,f9e4c
  • Z Formula Units: 4
  • Density: ρ = 5.46 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]

Powder Pattern

published defraction line
d [Å]
computed diffraction line for Cu Kα
d [nm]
intensity
I [1]
h [1]
k [1]
l [1]
Radiation
Remark

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1234956

  • 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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