Inorganic Solid Phases

Cu5.70(Y0.69Ca0.31)[(As0.83P0.17)O4]3(OH)6·3H2O; Cu2+6Y(AsO4)3(OH)6·3H2O (Ca0.31Cu5.69Y0.83Al0.17[AsO4]2.49[PO4]0.51[OH]6[H2O]3) Crystal Structure

General Information

  • Phase Label(s): Ca0.31Cu5.69Y0.83Al0.17[AsO4]2.49[PO4]0.51[OH]6[H2O]3
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): agardite-(Y)
  • Pearson Symbol: hP64
  • Space Group: 176
  • Phase Prototype: Cu6Y[AsO4]3[OH]6[H2O]3
  • Measurement Detail(s): automatic diffractometer; 786 (determination of cell parameters), automatic diffractometer; Bruker AXS SMART APEX II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): arsenate, hydroxide, orthophosphate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 60 variables; 674 reflections; I > 2σ(I), R = 0.0320; wR = 0.0813
  • Sample Detail(s): agardite-(Y) sample from Chile, Atacama, Copiapo, Jote West mine, electron microprobe analysis; Cu5.33Al0.12Ca0.46Mn0.01Y0.52Er0.02Dy0.01Yb0.01Ho0.01[AsO4]2.64[PO4]0.42[OH]6[H2O]2.99, single crystal (determination of cell parameters), single crystal, 0.02×0.02×0.10 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca0.31Cu5.69Y0.83Al0.17[AsO4]2.49[PO4]0.51[OH]6[H2O]3
  • Alphabetic Formula: Al0.17[AsO4]2.49Ca0.31Cu5.69[H2O]3[OH]6[PO4]0.51Y0.83
  • Published Formula: Cu5.70(Y0.69Ca0.31)[(As0.83P0.17)O4]3(OH)6·3H2O; Cu2+6Y(AsO4)3(OH)6·3H2O
  • Refined Formula: As2.48Ca0.31Cu5.70H12O21P0.52Y0.69
  • Wyckoff Sequence: 176,i2h6db
  • Z Formula Units: 2
  • Density: ρ = 3.58 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_1140796

  • 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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