Inorganic Solid Phases

Cs2Ti4Nb6Cl18O6 (CsTi2Nb3Cl9O3) Crystal Structure

General Information

  • Phase Label(s): CsTi2Nb3Cl9O3
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hP78
  • Space Group: 163
  • Phase Prototype: CsTi2Nb3Cl9O3
  • Measurement Detail(s): automatic diffractometer; 39 (determination of cell parameters), automatic diffractometer; Bruker AXS P4 SMART (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 298(1) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): chloride, oxide
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; I > 2σ(I), R = 0.048
  • Sample Detail(s): sample prepared from Nb, Ti, CsCl, Nb2O5, NbCl5, energy-dispersive X-ray analysis, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: CsTi2Nb3Cl9O3
  • Alphabetic Formula: Cl9CsNb3O3Ti2
  • Published Formula: Cs2Ti4Nb6Cl18O6
  • Refined Formula: Cl9Cs0.98Nb3O3Ti2
  • Wyckoff Sequence: 163,i5hf2dc
  • Z Formula Units: 4
  • Density: ρ = 3.43 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_1615812

  • 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