material

LiNiO2

ID:

mp-850062

DOI:

10.17188/1308473


Material Details

Final Magnetic Moment
1.002 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
-1.402 eV

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

Energy Above Hull / Atom
0.008 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
4.68 g/cm3

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

Decomposes To
LiNiO2
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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
Te2W (mp-22693) <0 1 0> <1 -1 0> 0.010 162.7
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.012 251.4
YVO4 (mp-19133) <0 0 1> <1 1 1> 0.014 208.6
CdS (mp-672) <1 0 1> <1 -1 0> 0.016 162.7
SiC (mp-11714) <1 0 1> <1 -1 0> 0.017 162.7
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.018 193.1
CdS (mp-672) <1 1 0> <1 0 -1> 0.021 248.3
GaN (mp-804) <1 1 0> <1 -1 1> 0.025 146.0
TiO2 (mp-2657) <1 1 1> <1 -1 0> 0.027 203.3
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.030 258.0
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.031 225.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.032 139.7
LaF3 (mp-905) <0 0 1> <0 1 -1> 0.032 182.0
SiO2 (mp-6930) <0 0 1> <0 1 -1> 0.032 109.2
Mg (mp-153) <0 0 1> <0 0 1> 0.033 139.7
Te2W (mp-22693) <0 1 1> <1 -1 1> 0.034 292.0
Ni (mp-23) <1 1 0> <0 1 0> 0.036 193.1
Bi2Se3 (mp-541837) <0 0 1> <0 1 -1> 0.037 182.0
LiNbO3 (mp-3731) <0 0 1> <1 -1 0> 0.039 284.7
LiTaO3 (mp-3666) <1 0 0> <0 1 0> 0.039 289.7
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.039 221.1
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.040 307.2
InAs (mp-20305) <1 0 0> <1 0 1> 0.041 151.9
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.042 184.3
LiF (mp-1138) <1 1 0> <1 0 -1> 0.043 165.5
ZnTe (mp-2176) <1 0 0> <1 0 1> 0.046 151.9
MgO (mp-1265) <1 1 1> <1 -1 0> 0.048 284.7
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.051 294.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.051 139.7
BN (mp-984) <1 0 1> <0 0 1> 0.051 139.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.051 139.7
SiC (mp-7631) <0 0 1> <0 1 0> 0.054 193.1
Ga2O3 (mp-886) <1 1 1> <0 0 1> 0.054 83.8
AlN (mp-661) <0 0 1> <0 1 0> 0.055 193.1
LiTaO3 (mp-3666) <0 0 1> <1 -1 0> 0.055 284.7
SiC (mp-11714) <0 0 1> <0 1 0> 0.058 193.1
YAlO3 (mp-3792) <0 1 1> <1 -1 0> 0.061 284.7
CaCO3 (mp-3953) <1 1 0> <1 0 1> 0.061 151.9
MgAl2O4 (mp-3536) <1 0 0> <1 0 1> 0.061 202.6
LiF (mp-1138) <1 1 1> <0 1 -1> 0.062 145.6
MgF2 (mp-1249) <1 0 0> <0 1 -1> 0.065 72.8
SiC (mp-8062) <1 0 0> <1 0 1> 0.065 151.9
TiO2 (mp-2657) <1 0 1> <1 0 -1> 0.070 206.9
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 1 -1> 0.071 182.0
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.077 73.7
ZrO2 (mp-2858) <1 1 1> <1 0 -1> 0.077 206.9
NdGaO3 (mp-3196) <1 1 1> <1 0 1> 0.078 202.6
InAs (mp-20305) <1 1 1> <0 1 -1> 0.079 327.6
CdS (mp-672) <0 0 1> <0 1 -1> 0.081 182.0
Te2Mo (mp-602) <1 0 0> <1 -1 0> 0.082 162.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
167 93 68 -15 23 -9
93 169 77 32 -14 -19
68 77 238 -11 -5 -19
-15 32 -11 42 2 1
23 -14 -5 2 48 -5
-9 -19 -19 1 -5 84
Compliance Tensor Sij (10-12Pa-1)
17.9 -15 0.1 18.8 -14.4 -2.6
-15 22 -3.3 -23.9 15.1 4
0.1 -3.3 5.4 4 -0.6 0.4
18.8 -23.9 4 50.7 -18.8 -4.4
-14.4 15.1 -0.6 -18.8 33.7 4
-2.6 4 0.4 -4.4 4 13
Shear Modulus GV
57 GPa
Bulk Modulus KV
117 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
112 GPa
Shear Modulus GVRH
42 GPa
Bulk Modulus KVRH
114 GPa
Elastic Anisotropy
5.44
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li13Co15O28 (mp-768062) 0.1430 0.085 3
Li19Ni23O42 (mp-698842) 0.1462 0.000 3
Li13Ni9O22 (mp-769473) 0.1501 0.008 3
Li5Mn7O12 (mp-773337) 0.1410 0.042 3
Li3MnO4 (mp-773369) 0.1452 0.218 3
Li5Mn2Co5O12 (mp-764942) 0.1375 0.647 4
Li5Ti2Fe5O12 (mp-771453) 0.1437 0.029 4
Li5Nb2Co5O12 (mp-770965) 0.1398 0.080 4
Li5Co2Ni5O12 (mp-766767) 0.1201 0.042 4
Li2TiFeO4 (mp-765697) 0.1405 0.048 4
Te2Au (mp-1662) 0.3648 0.018 2
NaTe3 (mp-28478) 0.4215 0.000 2
LiTe3 (mp-27466) 0.3256 0.009 2
In2Se3 (mp-20830) 0.4387 0.530 2
Te2Au (mp-567525) 0.3817 0.018 2
Na6MnNi3(SbO6)2 (mp-1094109) 0.4435 0.139 5
Hg (mp-982872) 0.6198 0.020 1
Sb (mp-632286) 0.4985 0.059 1
Te (mp-570459) 0.5090 0.044 1
Te (mp-10654) 0.6530 0.047 1
Te (mp-105) 0.5390 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

Spherical [email protected] was prepared similar to our previous work [16] by adding CoSO4 solution containing commercial spherical -Ni(OH)2 powders into 1M KOH and ammonia solution at 60C (the molar ra [...]
LiNiO2 powder (Aldrich), graphite SL-20 (G, Superior Graphite, USA) and KS-15 (G) (Lonza), carbon black (CB, Fluka), poly(vinylidene fluoride) (PVdF, Fluka), vinylene carbonate (VC, Aldrich), lithium [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition LiNiO2.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Ni: 6.2 eV
Pseudopotentials
VASP PAW: Li_sv Ni_pv O
Final Energy/Atom
-4.9063 eV
Corrected Energy
-117.7019 eV
Uncorrected energy = -98.1269 eV Composition-based energy adjustment (-0.687 eV/atom x 10.0 atoms) = -6.8700 eV Composition-based energy adjustment (-2.541 eV/atom x 5.0 atoms) = -12.7050 eV Corrected energy = -117.7019 eV

Detailed input parameters and outputs for all calculations


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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)