Inorganic Solid Phases

NaCa2(Fe2+1.58Mg0.42)(Fe2+0.46Fe3+0.82Al0.18Mg0.54)(Fe2+1.40Mn2+0.60)(PO4)6(H2O)2 (NaCa2Mg0.96Mn0.6Fe4.26Al0.18[PO4]6[H2O]2) Crystal Structure

General Information

  • Phase Label(s): NaCa2Mg0.96Mn0.6Fe4.26Al0.18[PO4]6[H2O]2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): wicksite
  • Pearson Symbol: oP164
  • Space Group: 61
  • Phase Prototype: NaCa2Mn4(Mn0.5Fe0.5)2[AsO4]6[H2O]2
  • Measurement Detail(s): automatic diffractometer; 31 (determination of cell parameters), automatic diffractometer; Siemens P4 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthophosphate, hydrate
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 2413 reflections; F > 5σ(F), R = 0.024; wR = 0.021
  • Sample Detail(s): wicksite sample from Canada, Yukon, Big Fish River area, electron microprobe analysis; Na0.98Ca2.03(Fe2+3.40Mn2+0.60Mg0.95)(Fe3+0.82Al0.18)P6.01O24[H2O]2, twinned crystal (determination of cell parameters), single crystal, 0.20 mm diameter (determination of structural parameters)

Substance Summary

  • Standard Formula: NaCa2Mg0.96Mn0.6Fe4.26Al0.18[PO4]6[H2O]2
  • Alphabetic Formula: Al0.18Ca2Fe4.26[H2O]2Mg0.96Mn0.6Na[PO4]6
  • Published Formula: NaCa2(Fe2+1.58Mg0.42)(Fe2+0.46Fe3+0.82Al0.18Mg0.54)(Fe2+1.40Mn2+0.60)(PO4)6(H2O)2
  • Refined Formula: Al0.18Ca2Fe4.26H4Mg0.96Mn0.60NaO26P6
  • Wyckoff Sequence: 61,c20a
  • Z Formula Units: 4
  • Density: ρ = 3.56 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_1014034

  • 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

    Citation copied