material

LiNiO2

ID:

mp-25411


Tags: Lithium niccolate(III) Lithium nickel oxide (1/1/2) Lithium nickel(III) oxide Lithium phyllo-niccolate(III)

Material Details

Final Magnetic Moment
1.000 μB

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

Magnetic Ordering
FiM
Formation Energy / Atom
-1.371 eV

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

Energy Above Hull / Atom
5.531 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
4.66 g/cm3

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

Decomposes To
Li11(NiO2)12 + Li
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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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

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]
NdGaO3 (mp-3196) <0 0 1> <0 0 1> -3.035 124.0
LiGaO2 (mp-5854) <0 0 1> <0 0 1> -2.606 167.8
Te2Mo (mp-602) <1 0 1> <0 0 1> -2.604 167.8
ZrO2 (mp-2858) <1 1 -1> <0 0 1> -2.584 182.4
GaTe (mp-542812) <0 0 1> <0 0 1> -2.568 299.1
YAlO3 (mp-3792) <1 1 1> <0 0 1> -2.484 313.7
YAlO3 (mp-3792) <1 1 0> <0 0 1> -2.267 284.6
ZrO2 (mp-2858) <1 0 0> <0 0 1> -2.200 226.2
CdWO4 (mp-19387) <1 1 0> <0 0 1> -2.140 284.6
LiGaO2 (mp-5854) <0 1 1> <0 0 1> -1.995 43.8
ZrO2 (mp-2858) <1 0 1> <0 0 1> -1.937 342.9
YAlO3 (mp-3792) <0 0 1> <0 0 1> -1.879 197.0
GaTe (mp-542812) <1 0 -1> <0 0 1> -1.852 299.1
Cu (mp-30) <1 0 0> <0 0 1> -1.782 65.7
Ni (mp-23) <1 0 0> <0 0 1> -1.780 36.5
YAlO3 (mp-3792) <1 0 0> <0 0 1> -1.709 204.3
MgO (mp-1265) <1 1 0> <0 0 1> -1.642 182.4
AlN (mp-661) <1 0 1> <0 0 1> -1.617 160.5
ZnO (mp-2133) <1 0 1> <0 0 1> -1.590 80.3
CsI (mp-614603) <1 0 0> <0 0 1> -1.552 306.4
SrTiO3 (mp-4651) <0 0 1> <0 0 1> -1.530 153.2
CaF2 (mp-2741) <1 0 0> <0 0 1> -1.521 153.2
GaP (mp-2490) <1 0 0> <0 0 1> -1.487 153.2
CdS (mp-672) <1 0 1> <0 0 1> -1.394 255.4
Si (mp-149) <1 0 0> <0 0 1> -1.262 153.2
CeO2 (mp-20194) <1 0 0> <0 0 1> -1.252 153.2
C (mp-48) <1 0 1> <0 0 1> -1.231 80.3
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> -1.210 299.1
NdGaO3 (mp-3196) <1 1 0> <0 0 1> -1.178 306.4
SrTiO3 (mp-4651) <1 1 0> <0 0 1> -1.161 306.4
Mg (mp-153) <1 0 0> <0 0 1> -1.147 270.0
MoSe2 (mp-1634) <1 1 0> <0 0 1> -1.123 87.6
GaN (mp-804) <1 0 0> <0 0 1> -1.099 240.8
ZnO (mp-2133) <1 0 0> <0 0 1> -0.989 240.8
MoSe2 (mp-1634) <1 0 1> <0 0 1> -0.931 313.7
MgF2 (mp-1249) <1 0 1> <1 1 1> -0.923 216.8
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> -0.806 299.1
SiO2 (mp-6930) <1 0 1> <0 0 1> -0.686 36.5
MgO (mp-1265) <1 0 0> <0 0 1> -0.680 277.3
LiTaO3 (mp-3666) <1 0 0> <0 0 1> -0.619 284.6
C (mp-48) <1 1 1> <0 0 1> -0.614 240.8
TiO2 (mp-2657) <1 1 0> <0 0 1> -0.562 58.4
CdWO4 (mp-19387) <1 0 0> <0 0 1> -0.513 313.7
ZnO (mp-2133) <1 1 0> <0 0 1> -0.511 270.0
SiO2 (mp-6930) <1 0 0> <0 0 1> -0.507 189.7
Ni (mp-23) <1 1 0> <0 0 1> -0.485 87.6
BaF2 (mp-1029) <1 0 0> <0 0 1> -0.483 197.0
SiC (mp-8062) <1 1 0> <0 0 1> -0.467 109.4
Au (mp-81) <1 0 0> <0 0 1> -0.466 87.6
Ag (mp-124) <1 0 0> <0 0 1> -0.427 87.6
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
LiMoO2 (mp-19338) 0.1068 0.259 3
LiNiO2 (mp-554862) 0.1143 5.531 3
LiCuO2 (mp-25372) 0.0871 0.122 3
LiMnO2 (mp-25539) 0.0721 0.079 3
LiCoO2 (mp-894498) 0.1121 3.922 3
Li4Cr3GaO8 (mp-770241) 0.0458 2.639 4
Li4Cr3GaO8 (mp-770236) 0.0425 2.639 4
Li4Cr3GaO8 (mp-769759) 0.0450 2.639 4
Li4CrFe3O8 (mp-765495) 0.0394 0.980 4
Li4CrCo3O8 (mp-765937) 0.0402 1.112 4
Bi2Te3 (mp-568390) 0.1864 0.250 2
In2Se3 (mp-1068548) 0.2397 0.517 2
VO (mp-714885) 0.2343 0.214 2
PbS (mp-1057015) 0.2391 0.000 2
In2Se3 (mp-20830) 0.2068 0.517 2
Na6MnNi3(SbO6)2 (mp-1094109) 0.6814 0.140 5
Hg (mp-982872) 0.2844 0.021 1
Se (mp-7755) 0.3472 0.178 1
Te (mp-10654) 0.2925 0.049 1
Te (mp-105) 0.3197 0.045 1
P (mp-53) 0.3832 0.137 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

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
-4.8641 eV
Corrected Energy
-23.0249 eV
-23.0249 eV = -19.4563 eV (uncorrected energy) - 2.1640 eV (MP Advanced Correction) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 26608
  • 164803
  • 78687
  • 248636
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User remarks:
  • Lithium nickel(III) oxide

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)