Inorganic Solid Phases

[NbOCl3·OC3Cl2]4 (NbCl3O[C3Cl2O], T = 256 K) Crystal Structure

General Information

  • Phase Label(s): NbCl3O[C3Cl2O]
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: aP44
  • Space Group: 2
  • Phase Prototype: NbCl3O[C3Cl2O]
  • Measurement Detail(s): automatic diffractometer; 25 (determination of cell parameters), automatic diffractometer; Enraf-Nonius CAD4 (determination of structural parameters), X-rays, Mo Kα; λ = 0.07107 nm (determination of cell and structural parameters), T = 256 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): chloride, oxide
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 1871 reflections; F > 2σ(F), R = 0.048; wR = 0.042
  • Sample Detail(s): sample prepared from NbOCl3, C3Cl4, chemical analysis; 50.56 wt.% Cl, 9.83 wt.% C, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: NbCl3O[C3Cl2O]
  • Alphabetic Formula: [C3Cl2O]Cl3NbO
  • Published Formula: [NbOCl3·OC3Cl2]4
  • Refined Formula: C3Cl5NbO2
  • Wyckoff Sequence: 2,i22
  • Z Formula Units: 4
  • Density: ρ = 2.26 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1937594

  • 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)

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