Inorganic Solid Phases

Li1(Mn,Fe,Cr)2O4−d (Li0.95Cr0.002Mn1.94Fe0.008O3.98) Crystal Structure

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General Information

  • Phase Label(s): Li0.95Cr0.002Mn1.94Fe0.008O3.98
  • Structure Class(es): spinel family
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: cF56
  • Space Group: 227
  • Phase Prototype: MgAl2O4
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Japan, Tokai, Japan Proton Accelerator Research Complex J-PARC, MLF, BL-20, iMATERIA (determination of structural parameters), neutrons, time-of-flight (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): oxide
  • Interpretation Detail(s): complete structure determined, Rietveld refinement, wRP = 0.0478
  • Sample Detail(s): sample prepared from LiOH[H2O], MnOx, electrochemical test, inductive coupled plasma method; 3.65 wt.% Li, 57.5 wt.% Mn, 1.91 wt.% Fe, 0.30 wt.% Cr; Mn valence 3.443, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Li0.96Cr0.01Mn1.89Fe0.06O3.84
  • Alphabetic Formula: Cr0.01Fe0.06Li0.96Mn1.89O3.84
  • Published Formula: Li1(Mn,Fe,Cr)2O4−d
  • Refined Formula: Cr0.01Fe0.06Li0.96Mn1.89O3.84
  • Wyckoff Sequence: 227,ecb
  • Z Formula Units: 8
  • Density: ρ = 4.17 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
B [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
B11 [nm2]
B22 [nm2]
B33 [nm2]
B12 [nm2]
B13 [nm2]
B23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1235939

  • 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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