Inorganic Solid Phases

(Ti1.0V1.1Mn0.9)D2.0 (Ti0.33V0.37Mn0.3D0.67) Crystal Structure

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General Information

  • Phase Label(s): Ti0.33V0.37Mn0.3D0.67
  • Structure Class(es): rocksalt family
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: tI4
  • Space Group: 139
  • Phase Prototype: CoO
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Japan, Tsukuba, High Energy Accelerator Research Organization (KEK), KENS, VEGA (determination of structural parameters), neutrons, time-of-flight (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): deuteride
  • Interpretation Detail(s): complete structure determined, Rietveld refinement, multiphase, RP = 0.0284; wRP = 0.0372; RB = 0.0224
  • Sample Detail(s): sample prepared from Ti1.0V1.1Mn0.9, D2, D content analyzed; amounts of di-hydride (14.1 wt.%) and Zr3V3Odx (4.8 wt.%), powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ti0.33V0.37Mn0.3D0.67
  • Alphabetic Formula: D0.67Mn0.3Ti0.33V0.37
  • Published Formula: (Ti1.0V1.1Mn0.9)D2.0
  • Refined Formula: D0.66Mn0.30Ti0.33V0.37
  • Wyckoff Sequence: 139,ba
  • Z Formula Units: 2
  • Density: ρ = 5.43 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
B [nm2]
Type
Computed
Beq [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1615013

  • 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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