Inorganic Solid Phases

Cd3Zn2(AsO3OH)2(AsO4)2·4H2O, Ca0.03Pb0.02Cd2.80Al0.04Zn1.24Cu0.44Mn0.53[(AsO4)3.13(PO4)0.92]H1.91·3.79H2O (H1.96Ca0.03Cu0.43Zn1.22Cd2.76Mn0.52Al0.04[AsO4]3.09[PO4]0.91[H2O]4, T = 123 K) Crystal Structure

General Information

  • Phase Label(s): H1.96Ca0.03Cu0.43Zn1.22Cd2.76Mn0.52Al0.04[AsO4]3.09[PO4]0.91[H2O]4
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): nyholmite
  • Pearson Symbol: mS116
  • Space Group: 15
  • Phase Prototype: H2Ca5[AsO4]4[H2O]4
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; U.S.A. Illinois, Argonne National Laboratory, Advanced Photon Source, ChemMatCARS (determination of structural parameters), X-rays, synchrotron; λ = 0.049594 nm (determination of cell and structural parameters), T = 123 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): arsenate, orthophosphate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement on F2; 138 variables; 2045 reflections; F > 4σ(F), R = 0.0373; wR = 0.0861
  • Sample Detail(s): nyholmite sample from Australia, New South Wales, Broken Hill, Block 14 opencut, electron microprobe analysis; Ca0.03Pb0.02Cd2.80Al0.04Zn1.24Cu0.44Mn0.53([AsO4]3.13[PO4]0.92)H1.91[H2O]3.79, single crystal (determination of cell parameters), single crystal, 0.003×0.010×0.050 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: H1.96Ca0.03Cu0.43Zn1.22Cd2.76Mn0.52Al0.04[AsO4]3.09[PO4]0.91[H2O]4
  • Alphabetic Formula: Al0.04[AsO4]3.09Ca0.03Cd2.76Cu0.43H1.96[H2O]4Mn0.52[PO4]0.91Zn1.22
  • Published Formula: Cd3Zn2(AsO3OH)2(AsO4)2·4H2O, Ca0.03Pb0.02Cd2.80Al0.04Zn1.24Cu0.44Mn0.53[(AsO4)3.13(PO4)0.92]H1.91·3.79H2O
  • Refined Formula: Al0.04As2.98Ca0.02Cd2.89Cu0.44H10Mn0.52O20P1.02Pb0.04Zn1.05
  • Wyckoff Sequence: 15,f14e
  • Z Formula Units: 4
  • Density: ρ = 4.18 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_1223365

  • 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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