Inorganic Solid Phases

Ba0.5(As2)0.5Ti2(V,Fe)5O13(OH) (Ba0.5Ti2.4V3.3Fe1.3AsO13[OH]) Crystal Structure

General Information

  • Phase Label(s): Ba0.5Ti2.4V3.3Fe1.3AsO13[OH]
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): tomichite
  • Pearson Symbol: mS48
  • Space Group: 12
  • Phase Prototype: Ba0.5(Ti0.34V0.47Fe0.19)7AsO13[OH]
  • Measurement Detail(s): 12 (determination of cell parameters), automatic diffractometer; Siemens AED 3-circle (determination of structural parameters), X-rays, Mo Kα; λ = 0.07093 nm (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, oxide
  • Interpretation Detail(s): positions of non-H atoms determined; composition dependence studied, least-squares refinement; 60 variables; 1128 reflections, R = 0.054
  • Sample Detail(s): barian tomichite sample from Canada, Ontario, Hemlo, electron microprobe analysis; (Ba0.35As0.95Sb0.04)(Ti2.41V3.29Fe2+0.08Fe3+1.09Al0.13)O13[OH], single crystal, 0.130×0.214×0.108 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ba0.35Ti2.4V3.3Fe1.3AsO13[OH]
  • Alphabetic Formula: AsBa0.35Fe1.3O13[OH]Ti2.4V3.3
  • Published Formula: Ba0.5(As2)0.5Ti2(V,Fe)5O13(OH)
  • Refined Formula: As0.94Ba0.35Fe1.33HO14Ti2.41V3.26
  • Wyckoff Sequence: 12,j3i2hg2cb
  • Z Formula Units: 2
  • Density: ρ = 4.75 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

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_2041423

  • 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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