Inorganic Solid Phases

CaNdAl2Fe2+(SiO4)(Si2O7)O(OH) (CaNdFeAl2[SiO4][Si2O7]O[OH]) Crystal Structure

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General Information

  • Phase Label(s): CaNdFeAl2[SiO4][Si2O7]O[OH]
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): allanite-(Nd)
  • Pearson Symbol: mP42
  • Space Group: 11
  • Phase Prototype: Ca2FeAl2[SiO4][Si2O7]O[OH]
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Oxford Diffraction Xcalibur (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): hydroxide, orthosilicate, disilicate, oxide
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F2; 125 variables; 874 reflections; I > 2σ(I), R = 0.019; wR = 0.044
  • Sample Detail(s): allanite sample from Sweden, Värmland, Filipstad, Åskagen quarry, electron microprobe analysis, Mössbauer spectroscopy; (Ca0.957Mn0.043)(Nd0.337Ca0.154Sm0.131Ce0.125Y0.112Gd0.062Pr0.051Dy0.016La0.007Er0.005)(Al0.860Fe3+0.140)Al(Fe2+0.760Al0.112Fe3+0.070Mg0.058)Si3O11.978[OH]1.032, single crystal (determination of cell parameters), single crystal, 0.10×0.25×0.25 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: CaNdFeAl2[SiO4][Si2O7]O[OH]
  • Alphabetic Formula: Al2CaFeNdO[OH][SiO4][Si2O7]
  • Published Formula: CaNdAl2Fe2+(SiO4)(Si2O7)O(OH)
  • Refined Formula: Al2.04Ca1.16Fe0.96HMn0.13Nd0.71O13Si3
  • Wyckoff Sequence: 11,f3e13ca
  • Z Formula Units: 2
  • Density: ρ = 4.19 Mg·m−3
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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_1229187

  • 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)

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