material

Li(CoO2)2

ID:

mp-553952

DOI:

10.17188/1267654


Tags: Lithium cobalt oxide (0.5/1/2) High pressure experimental phase

Material Details

Final Magnetic Moment
3.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Ferri
Formation Energy / Atom
-1.427 eV

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

Energy Above Hull / Atom
0.134 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
4.67 g/cm3

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

Decomposes To
Li(CoO2)2
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
P2/m [10]
Hall
-P 2y
Point Group
2/m
Crystal System
monoclinic
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.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

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]
CdS (mp-672) <1 0 0> <1 0 -1> 0.000 199.6
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.001 218.4
NaCl (mp-22862) <1 1 0> <1 0 1> 0.002 45.9
Fe3O4 (mp-19306) <1 1 0> <1 0 1> 0.004 206.6
TePb (mp-19717) <1 1 0> <1 0 1> 0.006 183.6
BN (mp-984) <1 0 1> <0 1 0> 0.011 140.8
NdGaO3 (mp-3196) <1 0 0> <1 1 1> 0.013 131.3
LiTaO3 (mp-3666) <1 0 1> <1 1 -1> 0.018 230.1
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.025 187.8
Ga2O3 (mp-886) <1 0 1> <1 0 -1> 0.026 232.8
TiO2 (mp-390) <1 0 0> <0 0 1> 0.030 110.2
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.034 193.4
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.034 183.6
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.035 276.6
BaTiO3 (mp-5986) <1 1 1> <1 1 -1> 0.036 28.8
SiC (mp-7631) <1 0 0> <1 0 -1> 0.036 232.8
LiF (mp-1138) <1 1 1> <1 0 -1> 0.037 116.4
Fe2O3 (mp-24972) <1 1 1> <1 0 -1> 0.038 249.4
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.039 131.3
LiNbO3 (mp-3731) <1 0 1> <1 1 -1> 0.039 230.1
Mg (mp-153) <1 0 1> <1 0 0> 0.047 131.0
CdS (mp-672) <1 1 1> <0 0 1> 0.048 206.6
Ni (mp-23) <1 1 0> <1 0 1> 0.049 68.9
TeO2 (mp-2125) <1 1 1> <1 0 1> 0.051 206.6
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.052 140.8
SiC (mp-11714) <1 0 1> <1 0 0> 0.052 131.0
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.054 45.9
Te2W (mp-22693) <0 1 1> <1 1 1> 0.059 295.5
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.060 164.2
YVO4 (mp-19133) <1 0 1> <1 0 -1> 0.060 282.7
ZnO (mp-2133) <1 1 0> <1 0 1> 0.060 91.8
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.060 55.1
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.063 234.2
PbSe (mp-2201) <1 1 0> <1 0 0> 0.066 218.4
ZnO (mp-2133) <1 0 1> <1 0 0> 0.067 160.2
Ge (mp-32) <1 1 1> <1 0 1> 0.068 114.8
BN (mp-984) <1 0 0> <0 1 0> 0.081 117.4
GaAs (mp-2534) <1 1 1> <1 0 1> 0.082 114.8
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.082 87.4
Te2Mo (mp-602) <1 1 1> <1 0 -1> 0.082 282.7
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.084 45.9
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.088 43.7
ZrO2 (mp-2858) <1 1 0> <1 0 -1> 0.088 199.6
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.089 233.0
SiC (mp-11714) <0 0 1> <1 0 1> 0.089 114.8
SiC (mp-7631) <0 0 1> <1 0 1> 0.093 114.8
WSe2 (mp-1821) <1 0 1> <1 1 -1> 0.093 258.9
MoSe2 (mp-1634) <0 0 1> <1 0 -1> 0.093 66.5
InSb (mp-20012) <1 1 1> <1 0 1> 0.093 229.5
WSe2 (mp-1821) <0 0 1> <1 0 -1> 0.094 66.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
98 28 41 0 -2 0
28 255 99 0 5 0
41 99 218 0 -4 0
0 0 0 19 0 30
-2 5 -4 0 28 0
0 0 0 30 0 22
Compliance Tensor Sij (10-12Pa-1)
11.1 -0.5 -1.8 0 0.8 0
-0.5 4.8 -2.1 0 -1.3 0
-1.8 -2.1 5.9 0 1.2 0
0 0 0 -43.3 0 60
0.8 -1.3 1.2 0 35.9 0
0 0 0 60 0 -37
Shear Modulus GV
41 GPa
Bulk Modulus KV
101 GPa
Shear Modulus GR
-536 GPa
Bulk Modulus KR
78 GPa
Shear Modulus GVRH
-248 GPa
Bulk Modulus KVRH
89 GPa
Elastic Anisotropy
-5.08
Poisson's Ratio
19.04

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2MgNi3O8 (mp-771786) 0.1389 0.051 4
LiVCrO4 (mp-853248) 0.1571 0.085 4
Li2MnCo3O8 (mp-773769) 0.1072 0.057 4
Li2Co3NiO8 (mp-778768) 0.1653 0.029 4
Li2Co3NiO8 (mp-779977) 0.1550 0.032 4
Ti3O4 (mp-755875) 0.3743 0.055 2
Zr3S4 (mp-684711) 0.3907 0.009 2
Ni3O4 (mp-849536) 0.3693 0.048 2
Fe3O4 (mp-612405) 0.3343 0.274 2
Fe3O4 (mp-715614) 0.3238 0.251 2
Zn(CoS2)2 (mvc-16784) 0.2289 0.194 3
Ca(CrS2)2 (mvc-16771) 0.1902 0.058 3
Li(CoO2)2 (mvc-16808) 0.0556 0.061 3
Li(CoO2)2 (mp-763702) 0.1835 0.076 3
LiV2O4 (mp-771663) 0.2384 0.097 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

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
-5.6142 eV
Corrected Energy
-45.8564 eV
-45.8564 eV = -39.2992 eV (uncorrected energy) - 3.7480 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • Lithium cobalt oxide (0.5/1/2)
  • High pressure experimental phase

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)