Inorganic Solid Phases

Li1+xTi2−xAlx(PO4)3, x= 0.5 (Li1.4Ti1.6Al0.4[PO4]3) Crystal Structure

General Information

  • Phase Label(s): Li1.4Ti1.6Al0.4[PO4]3
  • Structure Class(es): Nasicon family
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hR114
  • Space Group: 167
  • Phase Prototype: Li1.20(Ti0.90Al0.10)2[PO4]3
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS SMART APEX (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 298 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthophosphate
  • Interpretation Detail(s): complete structure determined; composition dependence studied, full-matrix least-squares refinement on F2, R = 0.0260; wR = 0.0594
  • Sample Detail(s): sample prepared from Li2CO3, TiO2, [NH4]H2PO4, Al2O3, electron microprobe analysis; Li1.494Ti1.48(1)Al0.498P3.016; amounts of LiTiPO5, TiO2 and AlPO4 (28.6, 1.4 and 1.1 wt.%), single crystal (determination of cell parameters), single crystal, 0.13×0.13×0.14 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Li1.5Ti1.5Al0.5[PO4]3
  • Alphabetic Formula: Al0.5Li1.5[PO4]3Ti1.5
  • Published Formula: Li1+xTi2−xAlx(PO4)3, x= 0.5
  • Refined Formula: Al0.51Li1.41O12P3Ti1.49
  • Wyckoff Sequence: 167,f3ecb
  • Z Formula Units: 6
  • Density: ρ = 2.93 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_1144800

  • 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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