Inorganic Solid Phases

Nb6I8.7Br2.3 (T = 110 K) Crystal Structure

General Information

  • Phase Label(s): Nb6I8.7Br2.3 lt
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: oP80
  • Space Group: 33
  • Phase Prototype: Nb6I8.7Br2.3
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Syntex P21 (determination of structural parameters), X-rays, Mo Kα (determination of cell parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of structural parameters), T = 110 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): bromide, iodide
  • Interpretation Detail(s): complete structure determined; temperature dependence studied, full-matrix least-squares refinement on F2; 170 variables, R = 0.0403; wR = 0.0856
  • Sample Detail(s): sample prepared from Nb3I8, Nb3Br8, Nb, electron microprobe analysis; composition analyzed, single crystal (determination of cell parameters), single crystal, 0.08×0.10×0.18 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Nb6I8.7Br2.3
  • Alphabetic Formula: Br2.3I8.7Nb6
  • Published Formula: Nb6I8.7Br2.3
  • Refined Formula: Br2.77I8.24Nb6
  • Wyckoff Sequence: 33,a20
  • Z Formula Units: 4
  • Density: ρ = 5.47 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_1811210

  • 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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