Inorganic Solid Phases

(Ca0.81Fe2+0.13Mn2+0.06)(La0.22Ce0.34Pr0.05Nd0.13Sm0.02Th0.02Ca0.22)(Al0.76Fe3+0.19Ti0.05)Al1.00(Fe2+0.73Fe3+0.17Mg0.10)(Si0.96Al0.04O4)Si2O7O(OH) (Ca1.03Mg0.1La0.22Ce0.37Nd0.2Fe1.34Al1.76[SiO4][Si2O7]O[OH]) Crystal Structure

General Information

  • Phase Label(s): Ca1.03Mg0.1La0.22Ce0.37Nd0.2Fe1.34Al1.76[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; Rigaku AFC7R (determination of structural parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of cell and structural parameters), T = 296 K (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; 1390 reflections; F > 4σ(F), R = 0.0425; wR = 0.1171
  • Sample Detail(s): allanite sample from Japan, Niigata Prefecture, Shibamata route, electron microprobe analysis; Si2.965(10)Ti0.054(1)Al1.797(14)Fe3+0.361(4)Fe2+0.859(4)Mn2+0.055(8)Mg0.097(2)Ca1.030(5)La0.222(9)Ce0.343(5)Pr0.049(3)Nd0.126(2)Sm0.021(2)Th0.020(2)O12[OH]1.000, single crystal (determination of cell parameters), single crystal, 0.05×0.05×0.05 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca1.03Mg0.1La0.22Ce0.37Nd0.2Fe1.34Al1.76[SiO4][Si2O7]O[OH]
  • Alphabetic Formula: Al1.76Ca1.03Ce0.37Fe1.34La0.22Mg0.1Nd0.2O[OH][SiO4][Si2O7]
  • Published Formula: (Ca0.81Fe2+0.13Mn2+0.06)(La0.22Ce0.34Pr0.05Nd0.13Sm0.02Th0.02Ca0.22)(Al0.76Fe3+0.19Ti0.05)Al1.00(Fe2+0.73Fe3+0.17Mg0.10)(Si0.96Al0.04O4)Si2O7O(OH)
  • Refined Formula: Al1.80Ca1.03Ce0.34Fe1.21La0.22Mg0.10Mn0.06Nd0.13O13Pr0.05Si2.96Sm0.02Th0.02Ti0.06
  • Wyckoff Sequence: 11,f3e13ca
  • Z Formula Units: 2
  • Density: ρ = 4.05 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_1225446

  • 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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