Inorganic Solid Phases

Ba2DN (Ba2ND, T = 10 K) Crystal Structure

General Information

  • Phase Label(s): Ba2ND
  • Structure Class(es): rocksalt family
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hR12
  • Space Group: 166
  • Phase Prototype: NaFeO2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Switzerland, Würenlingen, Paul Scherrer Institute, SAPHIR reactor (determination of structural parameters), neutrons; λ = 0.17058 nm (determination of cell and structural parameters), T = 10 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): deuteride, nitride
  • Interpretation Detail(s): complete structure determined, Rietveld refinement; 18 variables, RP = 0.0596; wRP = 0.0808; RB = 0.0434
  • Sample Detail(s): sample prepared from Ba, N2, H2/D2, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ba2ND0.93
  • Alphabetic Formula: Ba2D0.93N
  • Published Formula: Ba2DN
  • Refined Formula: Ba2D0.93N
  • Wyckoff Sequence: 166,cba
  • Z Formula Units: 3
  • Density: ρ = 5.13 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]

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_1414673

  • 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