Inorganic Solid Phases

Ta4Se16Br2 (Ta2Se8Br) Crystal Structure

General Information

  • Phase Label(s): Ta2Se8Br
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: mP92
  • Space Group: 14
  • Phase Prototype: Nb2Se8Br
  • Measurement Detail(s): automatic diffractometer; Enraf-Nonius CAD4 (determination of structural parameters), X-rays, Cu Kα1; λ = 0.154056 nm (determination of cell parameters), X-rays, Mo Kα (determination of structural parameters), T = 293 K (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): bromide, selenide
  • Interpretation Detail(s): complete structure determined; composition dependence studied, least-squares refinement; 203 variables; 2784 reflections; I > 4σ(I), R = 0.033; wR = 0.038
  • Sample Detail(s): sample prepared from Ta, Se, Br2, electron microprobe analysis, powder (determination of cell parameters), single crystal, 0.01×0.012×0.52 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ta2Se8Br
  • Alphabetic Formula: BrSe8Ta2
  • Published Formula: Ta4Se16Br2
  • Refined Formula: BrSe8Ta2
  • Wyckoff Sequence: 14,e23
  • Z Formula Units: 8
  • Density: ρ = 6.30 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
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [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_2041735

  • 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