Inorganic Solid Phases

(NH4)2TiF4O ([NH4]2TiOF4) Crystal Structure

General Information

  • Phase Label(s): [NH4]2TiOF4
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: mP32
  • Space Group: 11
  • Phase Prototype: [NH4]2TiOF4
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Siemens R3 (determination of structural parameters), X-rays, Cu Kα (determination of cell parameters), X-rays, Mo Kα (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): fluoride, oxide
  • Interpretation Detail(s): positions of non-H and part of H atoms determined, full-matrix least-squares refinement on F2; 1355 reflections; I > 2.5σ(I), wR = 0.0365
  • Sample Detail(s): sample prepared from TiO2 rutile, HF, [NH2]2CO, NH3, powder (determination of cell parameters), single crystal, 0.025×0.140×0.300 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: [NH4]2TiOF4
  • Alphabetic Formula: F4[NH4]2OTi
  • Published Formula: (NH4)2TiF4O
  • Refined Formula: F4H8N2OTi
  • Wyckoff Sequence: 11,f4e6da
  • Z Formula Units: 4
  • Density: ρ = 2.23 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]

Powder Pattern

published defraction line
d [nm]
computed diffraction line for Cu Kα
d [nm]
intensity
I [1]
h [1]
k [1]
l [1]
Radiation
Remark

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1811635

  • 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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