Inorganic Solid Phases

KTi0.99Hf0.01OPO4 (KHf0.12Ti0.88[PO4]O) Crystal Structure

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General Information

  • Phase Label(s): KHf0.12Ti0.88[PO4]O
  • Structure Class(es): –
  • Classification by Properties: ferroelectric FE, nonmetal
  • Mineral Name(s): –
  • Pearson Symbol: oP72
  • Space Group: 33
  • Phase Prototype: K0.42Na0.58Ti[PO4]O
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Oxford Diffraction Xcalibur S (determination of structural parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): orthophosphate, oxide
  • Interpretation Detail(s): complete structure determined; composition dependence studied, full-matrix least-squares refinement; 163 variables; 7184 reflections; I > 3σ(I), R = 0.0176; wR = 0.0136
  • Sample Detail(s): sample prepared from K2CO3, TiO2 rutile, NH4H2PO4, HfO2, electron microprobe analysis; K0.972Ti0.972Hf0.029P1.012O5, single crystal (determination of cell parameters), single crystal, 0.184 mm diameter (determination of structural parameters)

Substance Summary

  • Standard Formula: KHf0.01Ti0.99[PO4]O
  • Alphabetic Formula: Hf0.01KO[PO4]Ti0.99
  • Published Formula: KTi0.99Hf0.01OPO4
  • Refined Formula: Hf0.01KO5PTi0.99
  • Wyckoff Sequence: 33,a18
  • Z Formula Units: 8
  • Density: ρ = 3.04 Mg·m−3
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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_1630234

  • 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)

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