Inorganic Solid Phases

{(NH4)0.6(H3O)0.4[Cu7(Hmesox)5(H2O)7]·11H2O}n (H5[H3O]0.4[NH4]0.6Cu7[C3O6]5[H2O]18, T = 100(2) K) Crystal Structure

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General Information

  • Phase Label(s): H5[H3O]0.4[NH4]0.6Cu7[C3O6]5[H2O]18
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: aP142
  • Space Group: 2
  • Phase Prototype: H5[H3O]0.4[NH4]0.6Cu7[C3O6]5[H2O]18
  • Measurement Detail(s): automatic diffractometer; 6495 (determination of cell parameters), automatic diffractometer; Agilent Technologies SuperNova Dual A (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 100(2) K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): dioxo-malonate, hydrate
  • Interpretation Detail(s): positions of non-H and part of H atoms determined, full-matrix least-squares refinement; 640 variables; 7210 reflections; I > 2σ(I), R = 0.0462; wR = 0.1177
  • Sample Detail(s): sample prepared from Na2H2mesox, CuCO3, H2O, chemical analysis; 12.58 wt.% C, 2.93 wt.% H, 0.56 wt.% N, single crystal (determination of cell parameters), single crystal, 0.0615×0.0730×0.1287 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: H5[H3O]0.4[NH4]0.6Cu7[C3O6]5[H2O]18
  • Alphabetic Formula: [C3O6]5[H2O]18[H3O]0.4[NH4]0.6Cu7H5
  • Published Formula: {(NH4)0.6(H3O)0.4[Cu7(Hmesox)5(H2O)7]·11H2O}n
  • Refined Formula: C15Cu7H45NO48
  • Wyckoff Sequence: 2,i71
  • Z Formula Units: 2
  • Density: ρ = 2.25 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_1642626

  • 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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