material

Li2NiO2
ID:

mp-19183
DOI:

10.17188/1194033

Tags: Lithium dioxoniccolate

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
Unknown
Formation Energy / Atom
-1.552 eV

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

Energy Above Hull / Atom
0.103 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
3.58 g/cm3

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

Decomposes To
NiO + Li2O
Band Gap
2.955 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
Immm [71]
Hall
-I 2 2
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 25000 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

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.

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0 eV
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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]
BaTiO3 (mp-5986) <0 0 1> <0 1 1> 0.005 111.8
ZnSe (mp-1190) <1 1 0> <0 1 1> 0.015 139.7
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.016 179.9
GaAs (mp-2534) <1 1 0> <0 1 1> 0.017 139.7
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.018 158.7
SiC (mp-8062) <1 1 0> <0 0 1> 0.018 296.3
LaF3 (mp-905) <1 0 0> <1 1 0> 0.020 215.0
LaAlO3 (mp-2920) <1 0 0> <0 1 0> 0.021 284.5
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.021 107.8
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.022 169.3
InP (mp-20351) <1 1 0> <0 1 1> 0.022 251.5
PbS (mp-21276) <1 0 0> <0 0 1> 0.023 285.7
InP (mp-20351) <1 0 0> <0 0 1> 0.025 285.7
Fe2O3 (mp-24972) <1 1 1> <1 0 1> 0.025 251.6
WS2 (mp-224) <1 0 1> <0 0 1> 0.027 232.8
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.027 95.2
Ge (mp-32) <1 1 0> <0 1 1> 0.033 139.7
Au (mp-81) <1 1 1> <0 1 1> 0.034 363.3
ZnO (mp-2133) <1 0 1> <1 0 1> 0.034 179.7
ZnO (mp-2133) <1 0 0> <0 0 1> 0.036 190.5
PbS (mp-21276) <1 1 1> <0 1 1> 0.041 251.5
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.045 155.2
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.046 201.1
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.046 137.4
LiGaO2 (mp-5854) <1 1 0> <1 0 1> 0.048 143.7
Ag (mp-124) <1 1 1> <0 1 1> 0.052 363.3
TeO2 (mp-2125) <0 1 0> <0 1 0> 0.056 206.9
LiF (mp-1138) <1 1 0> <0 1 1> 0.063 139.7
Cu (mp-30) <1 0 0> <0 0 1> 0.065 222.2
C (mp-48) <0 0 1> <0 1 1> 0.066 83.8
PbS (mp-21276) <1 1 0> <0 1 1> 0.069 251.5
BN (mp-984) <0 0 1> <0 0 1> 0.069 148.2
MgAl2O4 (mp-3536) <1 1 0> <0 1 1> 0.072 279.4
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.073 264.6
MgO (mp-1265) <1 1 0> <1 0 1> 0.075 179.7
LiNbO3 (mp-3731) <1 1 0> <1 1 0> 0.075 129.0
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.080 285.7
AlN (mp-661) <0 0 1> <0 1 1> 0.086 111.8
Bi2Se3 (mp-541837) <1 0 0> <0 1 1> 0.087 251.5
NaCl (mp-22862) <1 0 0> <0 1 1> 0.090 223.6
Te2W (mp-22693) <0 0 1> <1 0 1> 0.092 179.7
LiTaO3 (mp-3666) <1 1 1> <1 0 1> 0.093 251.6
TePb (mp-19717) <1 0 0> <1 0 0> 0.093 171.7
TePb (mp-19717) <1 1 0> <0 1 0> 0.093 181.0
SiO2 (mp-6930) <1 0 1> <0 1 1> 0.095 139.7
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.099 43.0
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.101 84.7
WSe2 (mp-1821) <1 0 1> <0 1 1> 0.104 307.4
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.110 215.0
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.111 84.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
116 49 27 0 0 0
49 179 61 0 0 0
27 61 273 0 0 0
0 0 0 21 0 0
0 0 0 0 36 0
0 0 0 0 0 20
Compliance Tensor Sij (10-12Pa-1)
9.8 -2.5 -0.4 0 0 0
-2.5 6.7 -1.3 0 0 0
-0.4 -1.3 4 0 0 0
0 0 0 47.6 0 0
0 0 0 0 27.8 0
0 0 0 0 0 50.2
Shear Modulus GV
44 GPa
Bulk Modulus KV
94 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
83 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
88 GPa
Elastic Anisotropy
2.13
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2FeO2 (mp-774096) 0.2456 0.000 3
Li2CoO2 (mp-774134) 0.2479 0.112 3
Li2PdO2 (mp-7608) 0.2122 0.000 3
Li2CuO2 (mp-4711) 0.1420 0.014 3
Li2CuO2 (mp-990552) 0.1849 0.014 3
Li5NiO3F (mp-765386) 0.2427 0.095 4
Li5CoO3F (mp-763995) 0.2552 0.143 4
Li5MnO3F (mp-763818) 0.4756 0.073 4
Li2Ni4OF8 (mp-766659) 0.7013 0.138 4
Li5FeO3F (mp-764644) 0.3454 0.045 4
Sc2Se3 (mp-684690) 0.6836 0.034 2
Cr2O3 (mp-776999) 0.6874 0.062 2
V3N4 (mp-1080199) 0.7121 0.175 2
Cr3N2 (mp-1096882) 0.7479 0.032 2
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
Ni: 6.2 eV
Pseudopotentials
VASP PAW: Li_sv O Ni_pv
Final Energy/Atom
-4.7373 eV
Corrected Energy
-27.6013 eV
Uncorrected energy = -23.6863 eV Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV Composition-based energy adjustment (-2.541 eV/atom x 1.0 atoms) = -2.5410 eV Corrected energy = -27.6013 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 25000
Submitted by
User remarks:
  • Lithium dioxoniccolate

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)