Inorganic Solid Phases

KTiOP1−xAsxO4, x= 0.62 (KTi[AsO4]0.5[PO4]0.5O) Crystal Structure

General Information

  • Phase Label(s): KTi[AsO4]0.5[PO4]0.5O
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: oP64
  • Space Group: 33
  • Phase Prototype: KTi[PO4]O
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Siemens P4 (determination of structural parameters), X-rays, Cu Kα1; λ = 0.154056 nm (determination of cell parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): arsenate, orthophosphate, oxide
  • Interpretation Detail(s): complete structure determined; composition dependence studied, full-matrix least-squares refinement; 1192 reflections; F > 5σ(F), R = 0.039; wR = 0.043
  • Sample Detail(s): sample prepared from K2CO3, H3PO4, H3AsO4, Ti[OPr]4, powder (determination of cell parameters), single crystal, 0.120×0.170×0.230 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: KTi[AsO4]0.62[PO4]0.38O
  • Alphabetic Formula: [AsO4]0.62KO[PO4]0.38Ti
  • Published Formula: KTiOP1−xAsxO4, x= 0.62
  • Refined Formula: As0.62KO5P0.38Ti
  • Wyckoff Sequence: 33,a16
  • Z Formula Units: 8
  • Density: ρ = 3.30 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]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1817883

  • 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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