Inorganic Solid Phases

[(Li1−xFex)OH](Fe1−yLiy)Se (x ≈ 0.2, y ≈ 0.08); (Li0.795Fe0.205)OH(Fe0.915Li0.085)Se (Li0.8Fe1.2Se[OH]) Crystal Structure

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General Information

  • Phase Label(s): Li0.8Fe1.2Se[OH]
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: tP8
  • Space Group: 129
  • Phase Prototype: CuZrSiAs
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS D8 QUEST (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): hydroxide, selenide
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 15 variables, R = 0.0161; wR = 0.0432
  • Sample Detail(s): sample prepared from Fe, selenourea, LiOH[H2O], chemical analysis; 0.8(3) wt.% H; Li detected by inductive coupled plasma method, single crystal (determination of cell parameters), single crystal, 0.005×0.030×0.050 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Li0.88Fe1.12Se[OH]
  • Alphabetic Formula: Fe1.12[OH]Li0.88Se
  • Published Formula: [(Li1−xFex)OH](Fe1−yLiy)Se (x ≈ 0.2, y ≈ 0.08); (Li0.795Fe0.205)OH(Fe0.915Li0.085)Se
  • Refined Formula: Fe1.12HLi0.88OSe
  • Wyckoff Sequence: 129,fc2ba
  • Z Formula Units: 2
  • Density: ρ = 4.10 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
U [nm2]
Type
Computed
Beq [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1143513

  • 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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