Inorganic Solid Phases

Cu3(OH)2(C4O4)2·4H2O (Cu3[C4O4]2[OH]2[H2O]4, T = 100 K) Crystal Structure

General Information

  • Phase Label(s): Cu3[C4O4]2[OH]2[H2O]4
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: mP50
  • Space Group: 14
  • Phase Prototype: Cu3[C4O4]2[OH]2[H2O]4
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS SMART (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 100 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): squarate, hydroxide, hydrate
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F2; 135 variables; F > 4σ(F), R = 0.0405; wR = 0.0912
  • Sample Detail(s): sample prepared from Cu[NO3]2[H2O]5, H2C4O4, 1,3-phenylenediamine, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Cu3[C4O4]2[OH]2[H2O]4
  • Alphabetic Formula: [C4O4]2Cu3[H2O]4[OH]2
  • Published Formula: Cu3(OH)2(C4O4)2·4H2O
  • Refined Formula: C8Cu3H10O14
  • Wyckoff Sequence: 14,e12b
  • Z Formula Units: 2
  • Density: ρ = 2.62 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1926715

  • 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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