Inorganic Solid Phases

NaCaCu5(PO4)4Cl·4.5H2O (NaCaCu5[PO4]4Cl[H2O]5) Crystal Structure

General Information

  • Phase Label(s): NaCaCu5[PO4]4Cl[H2O]5
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): sampleite
  • Pearson Symbol: mP132
  • Space Group: 14
  • Phase Prototype: NaCaCu5[PO4]4Cl[H2O]4.5
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Nonius KAPPA (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthophosphate, chloride, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 299 variables; 3189 reflections; F > 4σ(F), R = 0.1467; wR = 0.3934
  • Sample Detail(s): sampleite sample from Australia, Victoria, Lake Boga, single crystal (determination of cell parameters), single crystal, 0.02×0.08×0.53 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: NaCaCu5[PO4]4Cl[H2O]4.5
  • Alphabetic Formula: CaClCu5[H2O]4.5Na[PO4]4
  • Published Formula: NaCaCu5(PO4)4Cl·4.5H2O
  • Refined Formula: CaClCu5H9.12NaO20.56P4
  • Wyckoff Sequence: 14,e33
  • Z Formula Units: 4
  • Density: ρ = 3.23 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_1218631

  • 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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