Inorganic Solid Phases

BaCs0.28Fe0.82Al1.46Ti5.72O16 monoclinic or Ba0Cs1.44Fe0.82Al1.46Ti5.72O16 (Cs0.72Ti2.86Fe0.41Al0.73O8) Crystal Structure

General Information

  • Phase Label(s): Cs0.72Ti2.86Fe0.41Al0.73O8
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: mS28
  • Space Group: 12
  • Phase Prototype: Ba0.54Ti4O8
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; France, Grenoble, European Synchrotron Radiation Facility ESRF, SNBL (determination of structural parameters), X-rays, Cu Kα; λ = 0.1540598 nm (determination of cell parameters), X-rays, synchrotron; λ = 0.0344496 nm (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): oxide
  • Interpretation Detail(s): complete structure determined, Rietveld refinement, multiphase, RP = 0.0282; wRP = 0.0391; RB = 0.0243
  • Sample Detail(s): sample prepared from titanium alcoxyde, aluminium alcoxyde, Fe[NO3]3, CsNO3, Ba[NO3]2, HNO3, energy-dispersive X-ray analysis; amounts of tetragonal hollandite (25.2 wt.%), powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Cs0.72Ti2.86Fe0.41Al0.73O8
  • Alphabetic Formula: Al0.73Cs0.72Fe0.41O8Ti2.86
  • Published Formula: BaCs0.28Fe0.82Al1.46Ti5.72O16 monoclinic or Ba0Cs1.44Fe0.82Al1.46Ti5.72O16
  • Refined Formula: Al0.73Cs0.72Fe0.41O8Ti2.86
  • Wyckoff Sequence: 12,i6h
  • Z Formula Units: 2
  • Density: ρ = 4.51 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1620498

  • 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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