Inorganic Solid Phases

CsxTi2−x/2Nix/2O4, x= 0.7 (Cs0.35Ti0.825Ni0.175O2) Crystal Structure

General Information

  • Phase Label(s): Cs0.35Ti0.825Ni0.175O2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: oI16
  • Space Group: 71
  • Phase Prototype: Cs0.32Ti0.92O2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; France, Grenoble, European Synchrotron Radiation Facility ESRF, SNBL, BM01A (determination of structural parameters), X-rays, synchrotron; λ = 0.069402 nm (determination of cell and structural parameters), T = 298 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): oxide
  • Interpretation Detail(s): complete structure determined, Rietveld refinement; 58 variables, RP = 0.030; wRP = 0.040
  • Sample Detail(s): sample prepared from Cs2CO3, TiO2 rutile, NiO, energy-dispersive X-ray analysis; Cs8.95Ti20.35Ni4.72O65.98; trace amounts of NiO, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Cs0.35Ti0.825Ni0.175O2
  • Alphabetic Formula: Cs0.35Ni0.175O2Ti0.825
  • Published Formula: CsxTi2−x/2Nix/2O4, x= 0.7
  • Refined Formula: Cs0.34Ni0.17O2Ti0.82
  • Wyckoff Sequence: 71,ji2e
  • Z Formula Units: 4
  • Density: ρ = 4.42 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_1125270

  • 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