Inorganic Solid Phases

KCaCu5(AsO4)4[AsO2(OH)2]·2H2O (KCaCu5As[AsO4]4O2[OH]2[H2O]2) Crystal Structure

General Information

  • Phase Label(s): KCaCu5As[AsO4]4O2[OH]2[H2O]2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): calcioandyrobertsite
  • Pearson Symbol: oP136
  • Space Group: 62
  • Phase Prototype: KCaCu5As[AsO4]4O2[OH]2[H2O]2
  • Measurement Detail(s): automatic diffractometer; 2000 (determination of cell parameters), automatic diffractometer; STOE IPDS (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): arsenate, hydroxide, oxide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 166 variables; 1911 reflections, R = 0.039; wR = 0.105
  • Sample Detail(s): calcioandyrobertsite sample from Namibia, Tsumeb, Tsumeb mine, atomic absorption spectroscopy; 50.42 wt.% As2O5, 35.19 wt.% CuO, 5.23 wt.% K2O, 4.14 wt.% CaO, single crystal (determination of cell parameters), single crystal, 0.064×0.160×0.208 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: KCaCu5As[AsO4]4O2[OH]2[H2O]2
  • Alphabetic Formula: As[AsO4]4CaCu5[H2O]2KO2[OH]2
  • Published Formula: KCaCu5(AsO4)4[AsO2(OH)2]·2H2O
  • Refined Formula: As5CaCu5H6KO22
  • Wyckoff Sequence: 62,d13c8
  • Z Formula Units: 4
  • Density: ρ = 3.80 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]

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_1121168

  • 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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