Inorganic Solid Phases

Pb5Cu2(SO4)3CO3(OH)6 (Cu2Pb5[CO3][SO4]3[OH]6) Crystal Structure

General Information

  • Phase Label(s): Cu2Pb5[CO3][SO4]3[OH]6
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): caledonite
  • Pearson Symbol: oP64
  • Space Group: 31
  • Phase Prototype: Cu2Pb5[CO3][SO4]3[OH]6
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; United Kingdom, Chilton-Didcot, Rutherford Appleton Laboratory, ISIS Facility, SXD (determination of structural parameters), neutrons, time-of-flight (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): carbonate, hydroxide, sulfate
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 180 variables; 1605 reflections; I > 3σ(I), R = 0.081; wR = 0.066
  • Sample Detail(s): caledonite sample from United Kingdom, Scotland, Leadhills region, electron microprobe analysis; Pb5.11Cu2.23S2.89CO15[OH]6, single crystal (determination of cell parameters), single crystal, 0.5×0.5×2 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Cu2Pb5[CO3][SO4]3[OH]6
  • Alphabetic Formula: [CO3]Cu2[OH]6Pb5[SO4]3
  • Published Formula: Pb5Cu2(SO4)3CO3(OH)6
  • Refined Formula: CCu2H6O21Pb5S3
  • Wyckoff Sequence: 31,b13a6
  • Z Formula Units: 2
  • Density: ρ = 5.69 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

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_1223863

  • 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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