Inorganic Solid Phases

Na14.5[Al(PO4)2F2]2.5[Ti(PO4)2F2]0.5 (Na4.83Ti0.17Al0.83[PO4]2F2) Crystal Structure

General Information

  • Phase Label(s): Na4.83Ti0.17Al0.83[PO4]2F2
  • Structure Class(es):
  • Classification by Properties: superionic conductor
  • Mineral Name(s):
  • Pearson Symbol: hP54
  • Space Group: 147
  • Phase Prototype: H1.5Na5Fe0.5[PO4]2F2
  • Measurement Detail(s): automatic diffractometer; 657 (determination of cell parameters), automatic diffractometer; Bruker AXS SMART (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthophosphate, fluoride
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F2; 87 variables; 698 reflections; I > 2σ(I), R = 0.0484; wR = 0.0987
  • Sample Detail(s): sample prepared from Ti sulphate, Al[NO3]3, H3PO4, NaOH, HF, single crystal (determination of cell parameters), single crystal, 0.06×0.10×0.10 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na4.833Ti0.167Al0.833[PO4]2F2
  • Alphabetic Formula: Al0.833F2Na4.833[PO4]2Ti0.167
  • Published Formula: Na14.5[Al(PO4)2F2]2.5[Ti(PO4)2F2]0.5
  • Refined Formula: Al0.83F2Na4.84O8P2Ti0.17
  • Wyckoff Sequence: 147,g7fed2ba
  • Z Formula Units: 3
  • Density: ρ = 2.96 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_1820020

  • 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

    Citation copied