Inorganic Solid Phases

r''-Ca19Cu1.36H2.24(PO4)14 (H0.7Ca9.5Cu[PO4]7) Crystal Structure

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General Information

  • Phase Label(s): H0.7Ca9.5Cu[PO4]7
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: hR276
  • Space Group: 161
  • Phase Prototype: Ca9.5(Mg0.8Fe0.2)[PO4]7
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Siemens D500 (determination of structural parameters), X-rays, Cu Kα1; λ = 0.15406 nm (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): orthophosphate
  • Interpretation Detail(s): positions of non-H atoms determined, Rietveld refinement; 524 reflections, RP = 0.0457; wRP = 0.0604; RB = 0.0194
  • Sample Detail(s): sample prepared from Ca3[PO4]2, Cu3[PO4]2, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: H1.12Ca9.5Cu0.68[PO4]7
  • Alphabetic Formula: Ca9.5Cu0.68H1.12[PO4]7
  • Published Formula: r''-Ca19Cu1.36H2.24(PO4)14
  • Refined Formula: Ca9.50Cu0.68O28P7
  • Wyckoff Sequence: 161,b14a4
  • Z Formula Units: 6
  • Density: ρ = 3.11 Mg·m−3
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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
B [nm2]
Type
Computed
Beq [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1102674

  • 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)

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