material

LiMn2O4
ID:

mp-22584
Tags: Lithium dimanganese tetraoxide Lithium dimanganate Spinel-(Li,Mn) Lithium manganese(III) manganes(IV) tetraoxide Lithium manganese(III) manganese(IV) oxide Lithium manganese oxide (1/2/4) Lithium tetraoxodimanganate(III/IV) Unnamed_Spinel Lithium manganese(I) manganese(II) tetraoxide

Material Details

Final Magnetic Moment
6.999 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-2.034 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.047 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
4.02 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
LiMn2O4
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

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0 eV
3 eV
FWHM: 0 eV

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Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
C (mp-48) <1 0 0> <1 0 0> -2.073 213.2
DyScO3 (mp-31120) <0 0 1> <1 0 0> -2.064 284.3
TbScO3 (mp-31119) <0 0 1> <1 0 0> -2.022 284.3
GdScO3 (mp-5690) <0 0 1> <1 0 0> -1.715 284.3
Mg (mp-153) <1 0 0> <1 0 0> -1.284 284.3
Ni (mp-23) <1 1 1> <1 0 0> -1.126 213.2
ZrO2 (mp-2858) <1 1 0> <1 0 0> -0.876 284.3
TeO2 (mp-2125) <0 0 1> <1 0 0> -0.497 284.3
ZnO (mp-2133) <1 1 1> <1 0 0> -0.480 284.3
NdGaO3 (mp-3196) <0 0 1> <1 0 0> -0.402 284.3
GaN (mp-804) <1 1 1> <1 0 0> -0.053 284.3
Al (mp-134) <1 0 0> <1 1 1> -0.047 246.2
KTaO3 (mp-3614) <1 0 0> <1 1 1> -0.016 246.2
InP (mp-20351) <1 0 0> <1 0 0> 0.000 71.1
InP (mp-20351) <1 1 0> <1 1 0> 0.001 100.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.001 284.3
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.004 213.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.007 284.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.014 284.3
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.021 100.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.023 142.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.024 71.1
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.028 284.3
GaN (mp-804) <1 0 1> <1 0 0> 0.042 213.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.042 284.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.046 71.1
C (mp-66) <1 1 0> <1 1 0> 0.049 201.0
Au (mp-81) <1 0 0> <1 0 0> 0.052 71.1
Cu (mp-30) <1 1 0> <1 1 0> 0.056 201.0
ZnO (mp-2133) <1 0 1> <1 0 0> 0.058 213.2
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.072 71.1
PbS (mp-21276) <1 1 0> <1 1 0> 0.076 100.5
NaCl (mp-22862) <1 0 0> <1 0 0> 0.078 284.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.094 142.2
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.120 123.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.148 100.5
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.164 284.3
Au (mp-81) <1 1 0> <1 1 0> 0.168 100.5
MgO (mp-1265) <1 1 1> <1 1 1> 0.184 123.1
Au (mp-81) <1 1 1> <1 1 1> 0.209 123.1
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.232 100.5
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.258 284.3
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.288 123.1
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.310 142.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Co2CuS4 (mp-3925) 0.0156 0.000 3
Cr2AgTe4 (mp-20118) 0.0115 0.315 3
Mn(RhO2)2 (mp-566472) 0.0028 0.000 3
Ca(SnO2)2 (mvc-4706) 0.0120 0.313 3
CdIn2O4 (mp-19803) 0.0012 0.000 3
Li2CoNi3O8 (mp-761777) 0.0488 0.016 4
Li2MnCo3O8 (mp-761737) 0.0578 0.028 4
LiCoNiO4 (mp-776511) 0.0466 0.149 4
Li2Co3NiO8 (mp-761738) 0.0499 0.221 4
Li2MnFe3O8 (mp-775094) 0.0453 0.095 4
Co3O4 (mp-559191) 0.1085 0.046 2
In3S4 (mp-556597) 0.1754 0.042 2
Co3O4 (mp-18748) 0.0293 0.046 2
Sn3N4 (mp-16031) 0.1973 0.000 2
Ge3N4 (mp-476) 0.2338 0.109 2
Li4Cr2Fe3Co3O16 (mp-775698) 0.4274 0.897 5
Li4Mn2Fe3Co3O16 (mp-761441) 0.4373 0.078 5
Li14Mn22Cr3Cu3O56 (mp-735790) 0.3947 0.014 5
Li4Mn3Cr3(CuO8)2 (mp-765456) 0.4032 0.069 5
Li4Cr3Cu3(SbO8)2 (mp-783908) 0.4300 0.035 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1007/s10008-007-0426-x
Spinel LiMn2O4 powder was prepared by a solid-state reaction. A mixed fine powder of Li2CO3 and MnCO3 in 1:4 mole ratio was heated at 600C for 6h, then calcined at 750C in air for 72h with inter [...]
10.1007/s10008-010-1194-6
The LiMn2O4-based active materials planned for the study were synthesized by adopting CAM solgel method, wherein the reaction proceeds in an acidic environment created by the addition of an organic a [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition LiMn2O4.

Text computed by synthesisproject.org.

Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: Li_sv Mn_pv O
Final Energy/Atom
-6.8700 eV
Corrected Energy
-108.3486 eV
Uncorrected energy = -96.1806 eV Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV Corrected energy = -108.3486 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 193444
  • 195840
  • 151907
  • 89459
  • 182717
  • 88644
  • 155282
  • 50415
  • 85341
  • 53603
  • 261557
  • 50427
  • 192369
  • 165872
  • 167829
  • 93599
  • 192028
  • 165871
  • 85345
  • 40485
  • 94339
  • 155665
  • 89985
  • 94340
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User remarks:
  • Lithium manganese oxide (1/2/4)

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)