Inorganic Solid Phases

[Hgua]2·Ti5O5F12, [Hgua]= [C(NH2)3] ([CN3H6]2Ti5O5F12) Crystal Structure

General Information

  • Phase Label(s): [CN3H6]2Ti5O5F12
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: oS60
  • Space Group: 35
  • Phase Prototype: [CN3H6]2Ti5O5F12
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; PANalytical X'Pert PRO MPD (determination of structural parameters), X-rays, Cu Kα; λ = 0.15406 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): fluoride, oxide
  • Interpretation Detail(s): positions of non-H atoms determined, Rietveld refinement, RP = 0.150; wRP = 0.169; RB = 0.058
  • Sample Detail(s): sample prepared from (C[NH2]3)Cl, TiF4, chemical analysis, energy-dispersive X-ray analysis; 35.5 at.% Ti, 1.8 at.% H; F:Ti= 2.3, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: [CN3H6]2Ti5O5F12
  • Alphabetic Formula: [CN3H6]2F12O5Ti5
  • Published Formula: [Hgua]2·Ti5O5F12, [Hgua]= [C(NH2)3]
  • Refined Formula: C2F12H12N6O5Ti5
  • Wyckoff Sequence: 35,f5e3da2
  • Z Formula Units: 2
  • Density: ρ = 2.55 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
B [nm2]
Type
Computed
Beq [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1633008

  • 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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