Inorganic Solid Phases

[Ba1.01(H2O)0.99][Ti5.98(V,Cr)2.02]O16 (Ba0.5Ti3V0.88Cr0.12O8[H2O]) Crystal Structure

General Information

  • Phase Label(s): Ba0.5Ti3V0.88Cr0.12O8[H2O]
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: tI120
  • Space Group: 88
  • Phase Prototype: Ba0.5(Ti0.75V0.22Cr0.03)4O8[H2O]
  • Measurement Detail(s): automatic diffractometer (determination of structural parameters), X-rays, Mo Kα (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): oxide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 2210 reflections; I > 1.65σ(I), R = 0.0268; wR = 0.0245
  • Sample Detail(s): cryptomelane sample from Canada, British Columbia, Kechika River, Sifton Pass area, single crystal, 0.2×0.15×0.12 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ba0.5Ti3V0.88Cr0.12O8[H2O]0.5
  • Alphabetic Formula: Ba0.5Cr0.12[H2O]0.5O8Ti3V0.88
  • Published Formula: [Ba1.01(H2O)0.99][Ti5.98(V,Cr)2.02]O16
  • Refined Formula: Ba0.52Cr0.14H0.97O8.48Ti2.98V0.88
  • Wyckoff Sequence: 88,f6e2ba
  • Z Formula Units: 8
  • Density: ρ = 4.37 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_2041375

  • 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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