Inorganic Solid Phases

NaMn2+Fe3+5(PO4)4(OH)6·2H2O (NaMnFe5[PO4]4[OH]6[H2O]2) Crystal Structure

General Information

  • Phase Label(s): NaMnFe5[PO4]4[OH]6[H2O]2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): gayite
  • Pearson Symbol: mS140
  • Space Group: 15
  • Phase Prototype: Ca0.5Fe6[PO4]4[OH]6[H2O]2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Rigaku R-AXIS SPIDER (determination of structural parameters), X-rays, Mo Kα; λ = 0.071075 nm (determination of cell and structural parameters), T = 298(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthophosphate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 166 variables; 901 reflections, R = 0.0822; wR = 0.1624
  • Sample Detail(s): gayite sample from Argentina, Cordoba, Punilla, Gigante granitic pegmatite, electron microprobe analysis; (Na0.85Ca0.02)(Mn2+0.74Fe2+0.12Mg0.02Zn0.02Ti4+0.01)(Fe3+4.47Al0.53)[P4.03O16][OH]6[H2]2, single crystal (determination of cell parameters), single crystal, 0.01×0.05×0.06 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: NaMnFe5[PO4]4[OH]6[H2O]2
  • Alphabetic Formula: Fe5[H2O]2MnNa[OH]6[PO4]4
  • Published Formula: NaMn2+Fe3+5(PO4)4(OH)6·2H2O
  • Refined Formula: Al1.01Fe4.06H10Mn0.93NaO24P4
  • Wyckoff Sequence: 15,f16eda
  • Z Formula Units: 4
  • Density: ρ = 3.33 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]

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_1225027

  • 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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