material

LiCoO2
ID:

mp-22526
Tags: Lithium iron(III) oxide High pressure experimental phase Lithium cobalt oxide Lithium cobalt(III) oxide Lithium cobalt oxide (1/1/2) Lithium cobalt dioxide Lithium cobalt(III) dioxide Lithium cobaltate(III)

Material Details

Final Magnetic Moment
3.995 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
-1.593 eV

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

Energy Above Hull / Atom
0.193 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
4.92 g/cm3

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

Decomposes To
LiCoO2
Band Gap
0.733 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal
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

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FWHM: 0 eV

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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]
Au (mp-81) <1 1 1> <0 0 1> 0.000 90.4
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.002 166.9
PbS (mp-21276) <1 1 1> <0 0 1> 0.003 62.6
Cu (mp-30) <1 1 1> <0 0 1> 0.003 90.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.006 132.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.008 79.9
Ag (mp-124) <1 1 1> <0 0 1> 0.010 90.4
C (mp-48) <1 1 1> <0 0 1> 0.011 236.4
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.013 319.4
SiC (mp-8062) <1 1 1> <0 0 1> 0.015 132.1
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.017 319.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.021 199.6
Ge (mp-32) <1 1 1> <0 0 1> 0.022 173.8
C (mp-48) <1 0 0> <0 0 1> 0.025 76.5
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.026 222.5
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.028 207.5
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.031 243.3
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.034 194.7
ZnO (mp-2133) <1 0 1> <0 0 1> 0.035 118.2
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.035 79.9
MgO (mp-1265) <1 0 0> <0 0 1> 0.035 146.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.040 319.4
C (mp-48) <1 0 1> <0 0 1> 0.040 159.9
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.045 278.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.049 27.8
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.051 285.1
C (mp-48) <0 0 1> <0 0 1> 0.052 20.9
GaAs (mp-2534) <1 1 1> <0 0 1> 0.057 173.8
NaCl (mp-22862) <1 1 0> <1 1 0> 0.058 138.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.058 90.4
WS2 (mp-224) <1 0 1> <1 0 0> 0.059 319.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.061 27.8
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.061 207.5
NaCl (mp-22862) <1 0 0> <1 0 0> 0.069 159.7
Mg (mp-153) <1 0 0> <1 0 1> 0.071 202.7
TiO2 (mp-390) <1 0 0> <0 0 1> 0.073 111.2
Ni (mp-23) <1 1 0> <1 1 0> 0.078 69.2
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.081 299.0
TePb (mp-19717) <1 1 0> <0 0 1> 0.081 243.3
KCl (mp-23193) <1 1 1> <0 0 1> 0.084 215.5
SiC (mp-8062) <1 1 0> <0 0 1> 0.086 187.7
TePb (mp-19717) <1 0 0> <0 0 1> 0.087 340.7
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.087 173.8
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.095 222.5
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.098 55.6
ZnO (mp-2133) <1 1 1> <1 0 0> 0.098 159.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.101 79.9
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.102 222.5
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.107 243.3
Al (mp-134) <1 1 1> <0 0 1> 0.110 27.8
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
BaEuO2 (mp-754392) 0.0230 0.030 3
Sr2HN (mp-690794) 0.0632 0.000 3
LiFeO2 (mp-19419) 0.0496 0.075 3
Ba2PCl (mp-27869) 0.0457 0.000 3
CaZrN2 (mp-1029267) 0.0790 0.000 3
Li4Cr3GaO8 (mp-770277) 0.1219 0.040 4
Li4Cr3GaO8 (mp-770253) 0.1222 0.019 4
Li3Cr2FeO6 (mp-773312) 0.1242 0.676 4
Li2CoO2F (mp-764063) 0.1138 0.000 4
Li4Cr3FeO8 (mp-769755) 0.1260 0.502 4
Bi2Te3 (mp-568390) 0.1880 0.248 2
In2Se3 (mp-1068548) 0.2172 0.530 2
VO (mp-714885) 0.3126 0.018 2
In2Se3 (mp-20830) 0.2302 0.530 2
Sb2Te3 (mp-1080789) 0.3162 0.129 2
Na6MnNi3(SbO6)2 (mp-1094109) 0.5878 0.139 5
Hg (mp-982872) 0.3624 0.020 1
Sb (mp-632286) 0.4323 0.059 1
Se (mp-7755) 0.4350 0.181 1
Te (mp-10654) 0.4272 0.047 1
Te (mp-105) 0.3659 0.047 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1016/j.elecom.2011.01.003
Commercially available LiCoO2 was used in this work. Cathode composite was coated on Al foil and its composition was LiCoO2:carbon (Super P):PVdF binder=96:2.5:1.5 in weight. LiNi0.5Mn1.5O4 was synt [...]
10.1016/j.electacta.2015.05.110
LiCoO2 was purchased from Hunan Shanshan Advanced Material Co., Ltd. China. LiCoO2 electrode was prepared by coating the N-methyl pyrrolidone (NMP)-based slurry containing LiCoO2 (80 %), PVDF (10 %) a [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition LiCoO2.

Text computed by synthesisproject.org.

Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: Li_sv Co O
Final Energy/Atom
-5.5015 eV
Corrected Energy
-25.0178 eV
Uncorrected energy = -22.0058 eV Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV Composition-based energy adjustment (-1.638 eV/atom x 1.0 atoms) = -1.6380 eV Corrected energy = -25.0178 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 193442
  • 164802
  • 51767
  • 164320
  • 51381
  • 246414
  • 29225
  • 51182
  • 180989
  • 182443
  • 182444
  • 248640
  • 248635
  • 156395
  • 246412
  • 172909
  • 246413
  • 246411
  • 182346
  • 160714
  • 155284
  • 98270
  • 164801
  • 182442
  • 51382
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User remarks:
  • Lithium cobalt dioxide

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)