Inorganic Solid Phases

Na2.1Ba0.9Cu0.1Nb4.9O14.3 Crystal Structure

General Information

  • Phase Label(s): Na2.1Ba0.9Cu0.1Nb4.9O14.3
  • Structure Class(es): tetragonal bronze
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: tP54
  • Space Group: 127
  • Phase Prototype: Na(Na0.55Ba0.45)2(Cu0.1Nb0.9)Nb4O14.3
  • Measurement Detail(s): automatic diffractometer; 20 (determination of cell parameters), automatic diffractometer; Picker CGM-IB (determination of structural parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): oxide
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 418 reflections; F > 3σ(F), R = 0.0559; wR = 0.056
  • Sample Detail(s): sample prepared from Na2CO3, BaCO3, Nb2O3, CuSO4[H2O]5, single crystal (determination of cell parameters), single crystal, 0.1×0.25×0.3 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na2.1Ba0.9Cu0.1Nb4.9O14.3
  • Alphabetic Formula: Ba0.9Cu0.1Na2.1Nb4.9O14.3
  • Published Formula: Na2.1Ba0.9Cu0.1Nb4.9O14.3
  • Refined Formula: Ba0.74Cu0.10Na1.90Nb4.90O15
  • Wyckoff Sequence: 127,j2i4dcb
  • Z Formula Units: 2
  • Density: ρ = 4.68 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

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_1921271

  • 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

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