Inorganic Solid Phases

BaMn2Fe2(PO4)3(OH)3 (BaMn1.2Fe2.8[PO4]3[OH]3) Crystal Structure

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General Information

  • Phase Label(s): BaMn1.2Fe2.8[PO4]3[OH]3
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): perloffite
  • Pearson Symbol: mP46
  • Space Group: 11
  • Phase Prototype: (Ba0.9Sr0.1)(Mn0.5Fe0.5)2Al2[PO4]3[OH]3
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Nonius KAPPA (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): hydroxide, orthophosphate
  • Interpretation Detail(s): complete structure determined, least-squares refinement on F2; 119 variables; 1571 reflections; F > 4σ(F), R = 0.0478; wR = 0.1307
  • Sample Detail(s): perloffite sample from Australia, South Australia, Flinders Ranges, Spring Creek mine, electron microprobe analysis; (Ba1.00Sr0.03)(Mn2+1.15Fe2+0.76Ca0.05Mg0.02Na0.01)(Fe3+1.94Al0.06)[PO4]2.99[OH]3.04, single crystal (determination of cell parameters), single crystal, 0.095×0.11×0.15 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: BaMn1.2Fe2.8[PO4]3[OH]3
  • Alphabetic Formula: BaFe2.8Mn1.2[OH]3[PO4]3
  • Published Formula: BaMn2Fe2(PO4)3(OH)3
  • Refined Formula: Al0.06BaCa0.05Fe2.70H3Mg0.02Mn1.16Na0.01O15P3
  • Wyckoff Sequence: 11,f9e5
  • Z Formula Units: 2
  • Density: ρ = 4.07 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1226486

  • 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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