Inorganic Solid Phases

(NH4)2[Cu(H2O)6](SO4)2, 80 % deuterated ([NH4][ND4]Cu[SO4]2[H2O]3[D2O]3, T = 20 K) Crystal Structure

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General Information

  • Phase Label(s): [NH4][ND4]Cu[SO4]2[H2O]3[D2O]3
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: mP38
  • Space Group: 14
  • Phase Prototype: [NH4]2Mg[SO4]2[H2O]6-b
  • Measurement Detail(s): automatic diffractometer; 3046 (determination of cell parameters), automatic diffractometer; U.S.A. Illinois, Argonne National Laboratory, Intense Pulsed Neutron Source IPNS (determination of structural parameters), neutrons, time-of-flight (determination of cell and structural parameters), T = 20 K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): sulfate, hydrate-D
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 195 variables; 2163 reflections; I > 3σ(I), R = 0.060; wR = 0.083
  • Sample Detail(s): sample prepared from CuSO4, [NH4]2SO4, single crystal (determination of cell parameters), single crystal, 1.5×3×4 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: [NH4]0.40[ND4]1.60Cu[SO4]2[H2O]1.20[D2O]4.80
  • Alphabetic Formula: Cu[D2O]4.80[H2O]1.20[ND4]1.60[NH4]0.40[SO4]2
  • Published Formula: (NH4)2[Cu(H2O)6](SO4)2, 80 % deuterated
  • Refined Formula: CuD16.56H3.44N2O14S2
  • Wyckoff Sequence: 14,e9b
  • Z Formula Units: 2
  • Density: ρ = 2.00 Mg·m−3
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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_1244895

  • 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)

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