Inorganic Solid Phases

Ba(V0.57Fe0.43)3(PO4)2(OH,H2O)6 (BaV1.71Fe1.29[PO4]2[OH]5[H2O]) Crystal Structure

General Information

  • Phase Label(s): BaV1.71Fe1.29[PO4]2[OH]5[H2O]
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): springcreekite
  • Pearson Symbol: hR60
  • Space Group: 166
  • Phase Prototype: KAl3[SO4]2[OH]6
  • 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)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthophosphate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, block-diagonal least-squares refinement; 27 variables; 469 reflections, R = 0.029; wR = 0.059
  • Sample Detail(s): springcreekite sample from Australia, South Australia, Spring Creek mine, electron microprobe analysis; (Ba0.92Ca0.02Sr0.02Na0.02)(V3+1.57Fe3+1.14Al0.05Cu0.01Zn0.01)[(P0.99Si0.01)O4]2(OH4.17F0.07H2O1.76), single crystal (determination of cell parameters), single crystal, 0.01×0.05×0.05 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: BaV1.71Fe1.29[PO4]2[OH]5[H2O]
  • Alphabetic Formula: BaFe1.29[H2O][OH]5[PO4]2V1.71
  • Published Formula: Ba(V0.57Fe0.43)3(PO4)2(OH,H2O)6
  • Refined Formula: BaFe1.29H7O14P2V1.71
  • Wyckoff Sequence: 166,h2ec2b
  • Z Formula Units: 3
  • Density: ρ = 3.72 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_1624176

  • 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