Inorganic Solid Phases

Si3.00Ti4+0.05Al1.08Fe3+1.07Mg0.05Mn2+0.63Fe2+0.12La0.03Ce3+0.51Pr0.04Nd0.15Sm0.02Ca1.04Mn2+0.20Pb2+0.01O12OH (CaCe0.9Mn0.8Fe1.2Al1.1[SiO4][Si2O7]O[OH]) Crystal Structure

General Information

  • Phase Label(s): CaCe0.9Mn0.8Fe1.2Al1.1[SiO4][Si2O7]O[OH]
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): allanite-(Ce)
  • Pearson Symbol: mP42
  • Space Group: 11
  • Phase Prototype: Ca2FeAl2[SiO4][Si2O7]O[OH]
  • Measurement Detail(s): automatic diffractometer; 25 (determination of cell parameters), automatic diffractometer; Enraf-Nonius CAD4 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthosilicate, disilicate, oxide
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 1791 reflections, R = 0.0429
  • Sample Detail(s): allanite sample from Sweden, Västergötland, Kesebol, electron microprobe analysis, Mössbauer spectroscopy; Si3.00Ti4+0.05Al1.08Fe3+1.07Mg0.05Mn2+0.63Fe2+0.12La0.03Ce3+0.51Pr0.04Nd0.15Sm0.02Ca1.04Mn2+0.20Pb2+0.01O12[OH], before heating, single crystal (determination of cell parameters), single crystal, 0.120×0.160×0.180 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca1.04Ce0.75Mn0.91Fe1.2Al1.1[SiO4][Si2O7]O[OH]
  • Alphabetic Formula: Al1.1Ca1.04Ce0.75Fe1.2Mn0.91O[OH][SiO4][Si2O7]
  • Published Formula: Si3.00Ti4+0.05Al1.08Fe3+1.07Mg0.05Mn2+0.63Fe2+0.12La0.03Ce3+0.51Pr0.04Nd0.15Sm0.02Ca1.04Mn2+0.20Pb2+0.01O12OH
  • Refined Formula: Al1.06Ca0.89Ce0.83Fe0.39HMn1.83O13Si3
  • Wyckoff Sequence: 11,f3e13ca
  • Z Formula Units: 2
  • Density: ρ = 4.11 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_1223876

  • 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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