Inorganic Solid Phases

CsNiBr3 (T = 100 K) Crystal Structure

General Information

  • Phase Label(s): CsNiBr3
  • Structure Class(es): perovskite
  • Classification by Properties: antiferromagnet AFM
  • Mineral Name(s):
  • Pearson Symbol: hP10
  • Space Group: 194
  • Phase Prototype: BaNiO3
  • Measurement Detail(s): automatic diffractometer; 5801 (determination of cell parameters), automatic diffractometer; Bruker AXS SMART APEX (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 100 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): bromide
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 10 variables; 247 reflections; F2 > 2σ(F2), R = 0.0167; wR = 0.0435
  • Sample Detail(s): sample prepared from CsOH[H2O]x, NiBr2[H2O]6, o-H3PO4, energy-dispersive X-ray analysis, single crystal (determination of cell parameters), single crystal, 0.10×0.10×0.35 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: CsNiBr3
  • Alphabetic Formula: Br3CsNi
  • Published Formula: CsNiBr3
  • Refined Formula: Br3CsNi
  • Wyckoff Sequence: 194,hda
  • Z Formula Units: 2
  • Density: ρ = 4.83 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_1933951

  • 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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