Inorganic Solid Phases

[Cu0.5(NH4)][Cu(SO4)2] ([NH4]2Cu3[SO4]4 mon) Crystal Structure

General Information

  • Phase Label(s): [NH4]2Cu3[SO4]4 mon
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: mS104
  • Space Group: 15
  • Phase Prototype: [NH4]2Cu3[SO4]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 = 293(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): sulfate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 120 variables; 1218 reflections; I > 2σ(I), R = 0.0556; wR = 0.1383
  • Sample Detail(s): sample prepared from Cu(OOCCH3)2[H2O], [NH4]2SO4, glacial acetic acid, infrared spectroscopy, thermogravimetry, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: [NH4]2Cu3[SO4]4
  • Alphabetic Formula: Cu3[NH4]2[SO4]4
  • Published Formula: [Cu0.5(NH4)][Cu(SO4)2]
  • Refined Formula: Cu3H8N2O16S4
  • Wyckoff Sequence: 15,f12ed
  • Z Formula Units: 4
  • Density: ρ = 2.86 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_1628250

  • 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