Inorganic Solid Phases

Ti2.92Fe0.01O4.02N0.98 (Ti2.92Fe0.01N0.98O4.02 rt) Crystal Structure

General Information

  • Phase Label(s): Ti2.92Fe0.01N0.98O4.02 rt
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: oS32
  • Space Group: 63
  • Phase Prototype: Ti2.85NO4
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; United Kingdom, Chilton-Didcot, Rutherford Appleton Laboratory, ISIS Facility, GEM (determination of structural parameters), X-rays, Cu Kα (determination of cell parameters), neutrons, time-of-flight (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): oxide
  • Interpretation Detail(s): complete structure determined, Rietveld refinement, multiphase, wRP = 0.039
  • Sample Detail(s): sample prepared from TiCl4, ethyl acetate, ammonia, energy-dispersive X-ray analysis; 1.6(4) % Fe; amounts of TiO2 (2.8 wt.%), powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ti2.92Fe0.01N0.98O4.02
  • Alphabetic Formula: Fe0.01N0.98O4.02Ti2.92
  • Published Formula: Ti2.92Fe0.01O4.02N0.98
  • Refined Formula: Fe0.01N0.99O4.01Ti2.91
  • Wyckoff Sequence: 63,f3c2
  • Z Formula Units: 4
  • Density: ρ = 4.00 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_1934248

  • 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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