Inorganic Solid Phases

Ca(Ni,Fe)2(AsO4)2(H2O,OH)2 or (Ca0.83Bi0.18Pb0.02)(Ni0.86Fe0.81Co0.26Zn0.04)[(AsO4)1.98(PO4)0.02][(OH)1.01(H2O)0.98] (Ca0.8Fe0.8Co0.3Ni0.9Bi0.2[AsO4]2[OH][H2O]) Crystal Structure

General Information

  • Phase Label(s): Ca0.8Fe0.8Co0.3Ni0.9Bi0.2[AsO4]2[OH][H2O]
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): nickellotharmeyerite
  • Pearson Symbol: mS30
  • Space Group: 12
  • Phase Prototype: NaCu2[SO4]2[OH][H2O]
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; 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 atoms determined, least-squares refinement; 48 variables; F > 4σ(F), R = 0.042; wR = 0.100
  • Sample Detail(s): nickellotharmeyerite sample from Germany, Saxony, Schneeberg, Pucher Richtschacht, electron microprobe analysis, energy-dispersive X-ray analysis; (Ca0.83Bi0.18Pb0.02)(Ni0.86Fe0.81Co0.26Zn0.04)([AsO4]1.98[PO4]0.02)([OH]1.01[H2O]0.98), single crystal (determination of cell parameters), single crystal, 0.040×0.040×0.100 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca0.8Fe0.8Co0.3Ni0.9Bi0.2[AsO4]2[OH][H2O]
  • Alphabetic Formula: [AsO4]2Bi0.2Ca0.8Co0.3Fe0.8[H2O]Ni0.9[OH]
  • Published Formula: Ca(Ni,Fe)2(AsO4)2(H2O,OH)2 or (Ca0.83Bi0.18Pb0.02)(Ni0.86Fe0.81Co0.26Zn0.04)[(AsO4)1.98(PO4)0.02][(OH)1.01(H2O)0.98]
  • Refined Formula: As2Bi0.03Ca0.97Co0.20Fe0.70H3Ni1.10O10
  • Wyckoff Sequence: 12,ji4fa
  • Z Formula Units: 2
  • Density: ρ = 4.43 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_1624999

  • 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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