Inorganic Solid Phases

Cr1/3NbS2 (Nb3CrS6) Crystal Structure

General Information

  • Phase Label(s): Nb3CrS6
  • Structure Class(es):
  • Classification by Properties: ferromagnet FM, metal
  • Mineral Name(s):
  • Pearson Symbol: hP20
  • Space Group: 182
  • Phase Prototype: Nb3CoS6
  • Measurement Detail(s): automatic diffractometer; 2050 (determination of cell parameters), automatic diffractometer; France, Grenoble, European Synchrotron Radiation Facility ESRF, SNBL, BM01A (determination of structural parameters), X-rays, synchrotron; λ = 0.068290 nm (determination of cell and structural parameters), T = 293(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): sulfide
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F2; 39 variables; 444 reflections; I > 2σ(I), R = 0.0151; wR = 0.0437
  • Sample Detail(s): sample prepared from Cr, Nb, S, energy-dispersive X-ray analysis; composition confirmed, twinned crystal (determination of cell parameters), twinned crystal, 0.01×0.1×0.2 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: NbCr0.33S2
  • Alphabetic Formula: Cr0.33NbS2
  • Published Formula: Cr1/3NbS2
  • Refined Formula: Cr0.31NbS2
  • Wyckoff Sequence: 173,c2b4a2
  • Z Formula Units: 6
  • Density: ρ = 5.06 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_1723217

  • 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