Inorganic Solid Phases

[Te32Ni30Br2.64O90][Ni3.39Br12.14] (Ni33.39Te32Br14.78O90, T = 100 K) Crystal Structure

General Information

  • Phase Label(s): Ni33.39Te32Br14.78O90
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: cI448
  • Space Group: 204
  • Phase Prototype: Ni33.39Te32Br14.78O90
  • Measurement Detail(s): automatic diffractometer; 7355 (determination of cell parameters), automatic diffractometer; Bruker AXS SMART (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 100 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): bromide, oxide
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F2; 104 variables; 933 reflections; I > 2σ(I), R = 0.0213; wR = 0.0485
  • Sample Detail(s): sample prepared from NiO, NiBr2, TeO2, energy-dispersive X-ray analysis; O content not analyzed: 41.0(7) at.% Ni, 40.6(6) at.% Te, 18.4(7) at.% Br, single crystal (determination of cell parameters), single crystal, 0.064×0.074×0.074 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ni33.39Te32Br14.78O90
  • Alphabetic Formula: Br14.78Ni33.39O90Te32
  • Published Formula: [Te32Ni30Br2.64O90][Ni3.39Br12.14]
  • Refined Formula: Br14.79Ni33.38O90Te32
  • Wyckoff Sequence: 204,h4g8f2e2ba
  • Z Formula Units: 2
  • Density: ρ = 5.36 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
U [nm2]
Type
Computed
Beq [nm2]

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_1820990

  • 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