Inorganic Solid Phases

Cu36Cl7.8(NO3)1.3(SO4)0.35(OH)62.2·5.2H2O (Cu18[SO4]0.18[NO3]0.65Cl3.9[OH]31.1[H2O]2.6) Crystal Structure

General Information

  • Phase Label(s): Cu18[SO4]0.18[NO3]0.65Cl3.9[OH]31.1[H2O]2.6
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): buttgenbachite
  • Pearson Symbol: hP154
  • Space Group: 194
  • Phase Prototype: Cu18[SO4]0.18[NO3]0.65Cl3.9[OH]31.1[H2O]2.6
  • Measurement Detail(s): automatic diffractometer; 25 (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 = 288(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): nitrate, hydroxide, sulfate, chloride, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 67 variables; 888 reflections; I > 2σ(I), R = 0.0542; wR = 0.1837
  • Sample Detail(s): buttgenbachite sample from Democratic Republic of Congo (Zaire), Katanga (Shaba), Likasi mine, single crystal (determination of cell parameters), single crystal, 0.25×0.25×0.45 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Cu18[SO4]0.18[NO3]0.65Cl3.9[OH]31.1[H2O]2.6
  • Alphabetic Formula: Cl3.9Cu18[H2O]2.6[NO3]0.65[OH]31.1[SO4]0.18
  • Published Formula: Cu36Cl7.8(NO3)1.3(SO4)0.35(OH)62.2·5.2H2O
  • Refined Formula: Cl3.90Cu18H34.32N0.66O36.36S0.18
  • Wyckoff Sequence: 194,l2k2jih6gf3ca
  • Z Formula Units: 2
  • Density: ρ = 3.25 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_1253147

  • 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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