Inorganic Solid Phases

MCu6(AsO4)3(OH)6·3H2O, M= Ca, Y, … (Ca0.44Cu6Y0.34Ce0.12Fe0.10[AsO4]3[OH]6[H2O]3) Crystal Structure

General Information

  • Phase Label(s): Ca0.44Cu6Y0.34Ce0.12Fe0.10[AsO4]3[OH]6[H2O]3
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): agardite-(Y)
  • Pearson Symbol: hP68
  • Space Group: 176
  • Phase Prototype: Cu6Ce[AsO4]3[OH]6[H2O]3
  • Measurement Detail(s): automatic diffractometer; 21 (determination of cell parameters), automatic diffractometer; Rigaku AFC5 (determination of structural parameters), X-rays, Mo Kα; λ = 0.0710690 nm (determination of cell parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): arsenate, hydroxide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 1087 reflections; F > 3σ(F), R = 0.077; wR = 0.056
  • Sample Detail(s): agardite sample from Japan, Hiroshima Prefecture, Setoda, electron microprobe analysis; (Ca0.40Y0.31Fe0.09Ce0.06La0.04Nd0.01)Cu6.19([AsO4]2.42[HAsO4]0.49)[OH]6.38[H2O]3, single crystal (determination of cell parameters), single crystal, 0.020×0.020×0.088 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca0.44Cu6Y0.34Ce0.12Fe0.10[AsO4]3[OH]6[H2O]3
  • Alphabetic Formula: [AsO4]3Ca0.44Ce0.12Cu6Fe0.10[H2O]3[OH]6Y0.34
  • Published Formula: MCu6(AsO4)3(OH)6·3H2O, M= Ca, Y, …
  • Refined Formula: As3Ca0.44Ce0.12Cu6Fe0.10H12O21Y0.34
  • Wyckoff Sequence: 176,i3h5d
  • Z Formula Units: 2
  • Density: ρ = 3.61 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
B [nm2]
Type
Computed
Beq [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_2060438

  • 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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