Inorganic Solid Phases

Na2.5Li0.1Ca0.5Mn2+4.5Mg0.2Fe3+7.9(PO4)12.0 (Na0.625Li0.025Ca0.125Mg0.05Mn1.125Fe1.975[PO4]3) Crystal Structure

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General Information

  • Phase Label(s): Na0.625Li0.025Ca0.125Mg0.05Mn1.125Fe1.975[PO4]3
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): alluaudite
  • Pearson Symbol: mS76
  • Space Group: 15
  • Phase Prototype: (Na0.75Ca0.125Mn0.125)0.8MnFe2[PO4]3
  • Measurement Detail(s): automatic diffractometer; Philips PAILRED (determination of structural parameters), X-rays, Mo Kα (determination of structural parameters)
  • Phase Class(es): –
  • Compound Class(es): orthophosphate
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 957 reflections; I > 3σ(I), R = 0.085
  • Sample Detail(s): alluaudite sample from Rwanda, Buranga, single crystal, 0.08 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.625Li0.025Ca0.125Mg0.05Mn1.125Fe1.975[PO4]3
  • Alphabetic Formula: Ca0.125Fe1.975Li0.025Mg0.05Mn1.125Na0.625[PO4]3
  • Published Formula: Na2.5Li0.1Ca0.5Mn2+4.5Mg0.2Fe3+7.9(PO4)12.0
  • Refined Formula: Ca0.12Fe1.98Li0.03Mg0.05Mn1.13Na0.63O12P3
  • Wyckoff Sequence: 15,f8e2a
  • Z Formula Units: 4
  • Density: ρ = 3.62 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_1615561

  • 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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