Inorganic Solid Phases

CeFe3(AsO4)2(OH)6; graulichite-(Ce) (Ba0.17Sr0.02La0.10Ce0.63Nd0.08Fe2.6Al0.4[AsO4]1.93[OH]6) Crystal Structure

General Information

  • Phase Label(s): Ba0.17Sr0.02La0.10Ce0.63Nd0.08Fe2.6Al0.4[AsO4]1.93[OH]6
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): graulichite-(Ce)
  • Pearson Symbol: hR60
  • Space Group: 166
  • Phase Prototype: KAl3[SO4]2[OH]6
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Siemens (determination of structural parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): arsenate, hydroxide
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 27 variables; 151 reflections; F > 4σ(F), R = 0.0475
  • Sample Detail(s): graulichite sample from Belgium, Stavelot massif, Hourt, sample prepared from graulichite-(Ce), electron microprobe analysis; (Ce0.67Ba0.18La0.10Nd0.09Sr0.02)(Fe3+2.68Al0.42)[(As1.89S0.010.10)O8]([OH]5.57[H2O]0.43), single crystal (determination of cell parameters), single crystal, 0.03×0.04×0.05 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ba0.17Sr0.02La0.10Ce0.63Nd0.08Fe2.6Al0.4[AsO4]1.93[OH]6
  • Alphabetic Formula: Al0.4[AsO4]1.93Ba0.17Ce0.63Fe2.6La0.10Nd0.08[OH]6Sr0.02
  • Published Formula: CeFe3(AsO4)2(OH)6; graulichite-(Ce)
  • Refined Formula: Al0.51As1.85Ba0.17Ce0.63Fe2.49H6La0.10Nd0.08O14Sr0.02
  • Wyckoff Sequence: 166,h2ec2b
  • Z Formula Units: 3
  • Density: ρ = 4.28 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_1601522

  • 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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