Inorganic Solid Phases

Ca(Co,Fe3+,Ni)2(AsO4)2(OH,H2O)2; Ca1.01(Co0.97Fe0.67Ni0.36)(AsO4)2.00[(OH)0.69(H2O)1.31] (CaFe0.67Co0.97Ni0.36[AsO4]2[OH]0.67[H2O]1.33) Crystal Structure

General Information

  • Phase Label(s): CaFe0.67Co0.97Ni0.36[AsO4]2[OH]0.67[H2O]1.33
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): cobaltlotharmeyerite
  • Pearson Symbol: mS30
  • Space Group: 12
  • Phase Prototype: NaCu2[SO4]2[OH][H2O]
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Enraf-Nonius (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): arsenate, hydroxide, hydrate
  • Interpretation Detail(s): positions of non-H and part of H atoms determined, full-matrix least-squares refinement; 49 variables; F > 4σ(F), R = 0.028; wR = 0.072
  • Sample Detail(s): cobaltotharmeyerite sample from Germany, Saxony, Schneeberg, Am Roten Berg, electron microprobe analysis; Ca1.00Co0.97Fe0.67Ni0.36[AsO4]2.00[OH]0.67[H2O]1.33, single crystal (determination of cell parameters), single crystal, 0.01×0.04×0.10 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: CaFe0.67Co0.97Ni0.36[AsO4]2[OH]0.67[H2O]1.33
  • Alphabetic Formula: [AsO4]2CaCo0.97Fe0.67[H2O]1.33Ni0.36[OH]0.67
  • Published Formula: Ca(Co,Fe3+,Ni)2(AsO4)2(OH,H2O)2; Ca1.01(Co0.97Fe0.67Ni0.36)(AsO4)2.00[(OH)0.69(H2O)1.31]
  • Refined Formula: As2CaCo0.97Fe0.67H3.33Ni0.36O10
  • Wyckoff Sequence: 12,ji4fa
  • Z Formula Units: 2
  • Density: ρ = 4.11 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_1624491

  • 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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