Inorganic Solid Phases

Ni3(SO4)2(O(D,H))2((H,D)2O)2 (Ni3[SO4]2[OH]0.07[OD]1.93[H2O]0.37[D2O]1.63, T = 300 K) Crystal Structure

General Information

  • Phase Label(s): Ni3[SO4]2[OH]0.07[OD]1.93[H2O]0.37[D2O]1.63
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: oP68
  • Space Group: 57
  • Phase Prototype: Ni3[SO4]2[OH]2[H2O]2
  • Measurement Detail(s): automatic diffractometer; France, Saclay, Laboratoire Léon Brillouin LLB, ORPHEE reactor, 3T2 (determination of structural parameters), neutrons; λ = 0.12252 nm (determination of structural parameters), T = 300 K (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide-D, hydroxide, sulfate, hydrate-D
  • Interpretation Detail(s): complete structure determined; temperature dependence studied, Rietveld refinement; 1133 reflections, R = 0.0131; RP = 0.0652; wRP = 0.0626; RB = 0.0216
  • Sample Detail(s): sample prepared from NiSO4[H2O]7, NaOH, D2O, amounts of unidentified phase, powder (determination of structural parameters)

Substance Summary

  • Standard Formula: Ni3[SO4]2[OH]0.07[OD]1.93[H2O]0.37[D2O]1.63
  • Alphabetic Formula: [D2O]1.63[H2O]0.37Ni3[OD]1.93[OH]0.07[SO4]2
  • Published Formula: Ni3(SO4)2(O(D,H))2((H,D)2O)2
  • Refined Formula: H6Ni3O12S2
  • Wyckoff Sequence: 57,e5d6c
  • Z Formula Units: 4
  • Density: ρ = 3.36 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
B [nm2]
Type
Computed
Beq [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1905045

  • 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

    Citation copied