Inorganic Solid Phases

Ba16[(CuN)8][Cu2N3][Cu3N4] (Ba8Cu6.5N7.5) Crystal Structure

General Information

  • Phase Label(s): Ba8Cu6.5N7.5
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: mP50
  • Space Group: 14
  • Phase Prototype: Ba8Cu6(Cu0.5N0.5)N7
  • Measurement Detail(s): diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS SMART (determination of structural parameters), X-rays, Cu Kα (determination of cell parameters), X-rays, Mo Kα (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): nitride
  • Interpretation Detail(s): complete structure determined, 93 variables; 1168 reflections; F2 > 2σ(F2), R = 0.072; wR = 0.197
  • Sample Detail(s): sample prepared from Cu2O, BaN0.78, NaN3, powder (determination of cell parameters), single crystal, 0.08×0.10×0.12 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ba8Cu6.5N7.5
  • Alphabetic Formula: Ba8Cu6.5N7.5
  • Published Formula: Ba16[(CuN)8][Cu2N3][Cu3N4]
  • Refined Formula: Ba8Cu6.50N7.50
  • Wyckoff Sequence: 14,e12a
  • Z Formula Units: 2
  • Density: ρ = 5.72 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_1611531

  • 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