Inorganic Solid Phases

Ca6Na3☐Mn(PO4)3(PO3OH)4 (H4Na3Ca6Mn[PO4]7) Crystal Structure

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General Information

  • Phase Label(s): H4Na3Ca6Mn[PO4]7
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): wopmayite
  • Pearson Symbol: hR288
  • Space Group: 161
  • Phase Prototype: H0.825Ca9.22Mg0.685Fe0.115Al0.045[PO4]7
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS D8 APEX II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293(2) K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): orthophosphate
  • Interpretation Detail(s): positions of non-H atoms determined; absolute structure determined, full-matrix least-squares refinement on F2; 148 variables; 2288 reflections; I > 2σ(I), R = 0.0221; wR = 0.0599
  • Sample Detail(s): wopmayite sample from Canada, Manitoba, Bernic Lake, Tanco deposit, electron microprobe analysis; (Ca7.19Na1.88Sr0.09)(Mn0.56Mg0.11Fe2+0.14Fe3+0.11Al0.08)[PO4]4.63[PO3OH]2.37, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: H4Na3Ca6Mn[PO4]7
  • Alphabetic Formula: Ca6H4MnNa3[PO4]7
  • Published Formula: Ca6Na3☐Mn(PO4)3(PO3OH)4
  • Refined Formula: Ca8.45Mn0.87O28P7
  • Wyckoff Sequence: 161,b14a6
  • Z Formula Units: 6
  • Density: ρ = 2.96 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
U [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Powder Pattern

published defraction line
d [Å]
computed diffraction line for Cu Kα
d [nm]
intensity
I [1]
h [1]
k [1]
l [1]
Radiation
Remark

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1230509

  • 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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