Inorganic Solid Phases

BaFe2+2Fe3+2(PO4)3(OH)3; johntomaite (BaCa0.3Fe3.7[PO4]3[OH]3) Crystal Structure

General Information

  • Phase Label(s): BaCa0.3Fe3.7[PO4]3[OH]3
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): kulanite
  • Pearson Symbol: mP46
  • Space Group: 11
  • Phase Prototype: (Ba0.9Sr0.1)(Mn0.5Fe0.5)2Al2[PO4]3[OH]3
  • Measurement Detail(s): automatic diffractometer; 25 (determination of cell parameters), automatic diffractometer; Rigaku AFC6R (determination of structural parameters), X-rays, Mo Kα; λ = 0.07107 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): positions of non-H atoms determined, least-squares refinement; 71 variables; 1832 reflections; I > 3σ(I), R = 0.0492; wR = 0.0634
  • Sample Detail(s): bjarebyite sample from Australia, South Australia, Wilmington area, Spring Creek mine, electron microprobe analysis; 21.96 wt.% BaO, 13.34 wt.% FeO, 3.28 wt.% CaO, 2.67 wt.% MnO, 0.07 wt.% Na2O, 0.05 wt.% MgO, 0.07 wt.% CuO, 0.06 wt.% ZnO, 22.62 wt.% Fe2O3, 0.25 wt.% Al2O3, 30.45 wt.% P2O5, 0.13 wt.% SiO2, 0.36 wt.% F, single crystal (determination of cell parameters), single crystal, 0.1×0.1×0.24 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: BaCa0.3Fe3.7[PO4]3[OH]3
  • Alphabetic Formula: BaCa0.3Fe3.7[OH]3[PO4]3
  • Published Formula: BaFe2+2Fe3+2(PO4)3(OH)3; johntomaite
  • Refined Formula: BaCa0.30Fe3.70H3O15P3
  • Wyckoff Sequence: 11,f9e5
  • Z Formula Units: 2
  • Density: ρ = 4.10 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_1923603

  • 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