Inorganic Solid Phases

(NbSe4)3.33I or I3Nb10Se40 (Nb10Se40I3 rt) Crystal Structure

General Information

  • Phase Label(s): Nb10Se40I3 rt
  • Structure Class(es):
  • Classification by Properties: charge-density wave state CDW, semiconductor, semimetal
  • Mineral Name(s):
  • Pearson Symbol: tP106
  • Space Group: 124
  • Phase Prototype: Nb10Se40I3
  • Measurement Detail(s): Guinier film (determination of cell parameters), automatic diffractometer; Enraf-Nonius CAD4 (determination of structural parameters), X-rays, Cu Kα1; λ = 0.154051 nm (determination of cell parameters), X-rays, Mo Kα (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): iodide, selenide
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 566 reflections; I > 3σ(I), R = 0.030; wR = 0.040
  • Sample Detail(s): sample prepared from Nb, Se, electron microprobe analysis; I5.38Nb18.86Se75.76, powder (determination of cell parameters), single crystal, 0.022×0.03×0.36 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Nb10Se40I3
  • Alphabetic Formula: I3Nb10Se40
  • Published Formula: (NbSe4)3.33I or I3Nb10Se40
  • Refined Formula: I3Nb10Se40
  • Wyckoff Sequence: 124,n4m2i2hfa
  • Z Formula Units: 2
  • Density: ρ = 5.19 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]

Anisotropic

Site
β11 [nm2]
β22 [nm2]
β33 [nm2]
2β12 [nm2]
2β13 [nm2]
2β23 [nm2]

Powder Pattern

published defraction line
d [Å]
computed diffraction line for Cu Kα
d [nm]
intensity
I [1]
h [1]
k [1]
l [1]
Radiation
Remark

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_2042289

  • 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