Inorganic Solid Phases

Li1.43[Fe2+4.43Fe3+0.57(HPO3)6]·1.5H2O (Li1.43Fe5[PHO3]6[H2O]1.5 rt, T = 100 K) Crystal Structure

General Information

  • Phase Label(s): Li1.43Fe5[PHO3]6[H2O]1.5 rt
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hP82
  • Space Group: 165
  • Phase Prototype: Li1.43Fe5[PHO3]6[H2O]1.5
  • Measurement Detail(s): automatic diffractometer; 7914 (determination of cell parameters), automatic diffractometer; Oxford Diffraction Xcalibur 2 (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 100 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): phosphite, hydrate
  • Interpretation Detail(s): positions of non-H and part of H atoms determined, full-matrix least-squares refinement; 65 variables; 818 reflections; I > 2σ(I), R = 0.0164; wR = 0.0436
  • Sample Detail(s): sample prepared from H3PO2, FeCl3[H2O]6, LiOH[H2O], H2O, atomic absorption spectroscopy, inductive coupled plasma method; 37.4 wt.% Fe, 21.1 wt.% P, 1.2 wt.% Li, single crystal (determination of cell parameters), single crystal, 0.03×0.034×0.5139 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Li1.43Fe5[PHO3]6[H2O]1.5
  • Alphabetic Formula: Fe5[H2O]1.5Li1.43[PHO3]6
  • Published Formula: Li1.43[Fe2+4.43Fe3+0.57(HPO3)6]·1.5H2O
  • Refined Formula: Fe5H8.94Li1.41O19.47P6
  • Wyckoff Sequence: 165,g5f2dca
  • Z Formula Units: 2
  • Density: ρ = 3.15 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_1632517

  • 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