Inorganic Solid Phases

Li1−xTa3+xN4, x= 0.02(1) (Li1.5Ta4.5N6) Crystal Structure

General Information

  • Phase Label(s): Li1.5Ta4.5N6
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hP24
  • Space Group: 193
  • Phase Prototype: Nb3(Nb0.5Mn0.5)2Mn(N0.9O0.1)6
  • Measurement Detail(s): automatic diffractometer; Philips PW1050 (determination of structural parameters), X-rays, Cu Kα1; λ = 0.15405 nm (determination of structural parameters), T = 293 K (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): nitride
  • Interpretation Detail(s): complete structure determined, Rietveld refinement; 13 variables; 39 reflections, RP = 0.0626; wRP = 0.0841; RB = 0.0376
  • Sample Detail(s): sample prepared from Li3N, Ta3N5, LiNH2, chemical analysis, energy-dispersive X-ray analysis; Li12.27N49.21Ta38.52; Li and N content analyzed; Ta detected; amounts of Li2−xTa2+xN4 (crystal growth), powder (determination of structural parameters)

Substance Summary

  • Standard Formula: Li1.47Ta4.53N6
  • Alphabetic Formula: Li1.47N6Ta4.53
  • Published Formula: Li1−xTa3+xN4, x= 0.02(1)
  • Refined Formula: Li1.48N6Ta4.52
  • Wyckoff Sequence: 193,kgdb
  • Z Formula Units: 2
  • Density: ρ = 12.63 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
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_1710794

  • 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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