Inorganic Solid Phases

La2NiO4+d, d= 0.156 (La2NiO4 ht) Crystal Structure

General Information

  • Phase Label(s): La2NiO4 ht
  • Structure Class(es): Ruddlesden-Popper phase, high-Tc cuprate family
  • Classification by Properties: antiferromagnet AFM, intermediate valence, metal, nonmetal
  • Mineral Name(s):
  • Pearson Symbol: tI14
  • Space Group: 139
  • Phase Prototype: K2NiF4
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Rigaku AFC5 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): oxide
  • Interpretation Detail(s): complete structure determined; anharmonic displacement parameters determined; composition dependence studied, full-matrix least-squares refinement; 420 reflections; F > 3σ(F), R = 0.036; wR = 0.024
  • Sample Detail(s): sample prepared from La2O3, NiO, electron microprobe analysis, inductive coupled plasma method, thermogravimetry; 69.42 wt.% La, 14.73 wt.% Ni, 0.62(4) wt.% excess O; La2.00Ni1.00O4.156(10), single crystal (determination of cell parameters), single crystal, 0.090 mm diameter (determination of structural parameters)

Substance Summary

  • Standard Formula: La2NiO3.844[O2]0.156
  • Alphabetic Formula: La2NiO3.844[O2]0.156
  • Published Formula: La2NiO4+d, d= 0.156
  • Refined Formula:
  • Wyckoff Sequence: 139,e2ca
  • Z Formula Units: 2
  • Density: ρ = 7.07 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]

Anisotropic

Site
B11 [nm2]
B22 [nm2]
B33 [nm2]
B12 [nm2]
B13 [nm2]
B23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1606689

  • 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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