material

Li2MnO3

ID:

mp-18988

DOI:

10.17188/1193768


Tags: Dilithium trioxomanganate(IV) Dilithium manganese(IV) oxide Dilithium manganate(IV)

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
AFM
Formation Energy / Atom
-2.190 eV

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

Energy Above Hull / Atom
0.000 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
3.73 g/cm3

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

Decomposes To
Stable
Band Gap
2.268 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
C2/m [12]
Hall
-C 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.

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0 eV
3 eV
FWHM: 0 eV

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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]
LiF (mp-1138) <1 1 1> <0 0 1> 0.003 86.8
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.012 120.3
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.013 142.9
BaTiO3 (mp-5986) <1 1 1> <0 1 0> 0.014 144.3
AlN (mp-661) <1 1 0> <0 1 0> 0.014 216.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.014 43.4
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.016 96.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.018 86.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.019 86.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.024 130.2
BN (mp-984) <1 0 1> <0 1 0> 0.025 120.3
BN (mp-984) <0 0 1> <0 0 1> 0.026 43.4
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.027 288.7
NdGaO3 (mp-3196) <1 0 0> <0 1 0> 0.027 264.6
Al2O3 (mp-1143) <1 0 1> <0 1 0> 0.027 264.6
AlN (mp-661) <1 0 0> <0 0 1> 0.032 173.6
MgF2 (mp-1249) <0 0 1> <0 1 1> 0.037 198.5
AlN (mp-661) <0 0 1> <0 0 1> 0.037 260.5
TiO2 (mp-390) <1 0 0> <0 1 1> 0.040 148.9
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 0.045 285.9
MgAl2O4 (mp-3536) <1 0 0> <1 0 -1> 0.048 202.1
NdGaO3 (mp-3196) <1 1 0> <1 0 -1> 0.050 303.2
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.050 86.8
NdGaO3 (mp-3196) <0 1 1> <0 1 0> 0.053 264.6
C (mp-48) <1 0 0> <1 0 1> 0.057 214.4
WSe2 (mp-1821) <1 0 0> <1 1 1> 0.058 150.8
InAs (mp-20305) <1 1 0> <1 0 1> 0.059 214.4
CdS (mp-672) <0 0 1> <0 1 0> 0.060 288.7
InAs (mp-20305) <1 0 0> <1 0 -1> 0.060 151.6
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.064 264.6
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.064 240.6
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.068 214.4
GdScO3 (mp-5690) <0 0 1> <1 1 -1> 0.068 223.9
ZnTe (mp-2176) <1 0 0> <1 0 -1> 0.068 151.6
TiO2 (mp-390) <0 0 1> <0 1 1> 0.069 347.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.073 260.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.080 260.5
C (mp-66) <1 1 0> <0 1 0> 0.082 72.2
Ge (mp-32) <1 1 0> <1 0 1> 0.086 142.9
WS2 (mp-224) <1 0 0> <0 1 0> 0.086 312.7
Ge (mp-32) <1 0 0> <1 0 -1> 0.086 101.1
TbScO3 (mp-31119) <0 0 1> <1 1 -1> 0.090 223.9
SiC (mp-8062) <1 0 0> <1 0 -1> 0.094 151.6
SiC (mp-8062) <1 1 0> <1 0 1> 0.096 214.4
KP(HO2)2 (mp-23959) <0 1 1> <0 1 0> 0.104 216.5
Te2W (mp-22693) <0 0 1> <1 1 0> 0.107 201.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.111 303.9
C (mp-48) <1 1 1> <0 1 0> 0.115 240.6
NdGaO3 (mp-3196) <1 1 1> <1 0 -1> 0.117 202.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.122 130.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
209 36 37 0 -2 0
36 270 63 0 10 0
37 63 267 0 -14 0
0 0 0 102 0 11
-2 10 -14 0 57 0
0 0 0 11 0 53
Compliance Tensor Sij (10-12Pa-1)
5 -0.5 -0.6 0 0.1 0
-0.5 4 -0.9 0 -0.9 0
-0.6 -0.9 4.1 0 1.1 0
0 0 0 10.1 0 -2.1
0.1 -0.9 1.1 0 17.9 0
0 0 0 -2.1 0 19.3
Shear Modulus GV
83 GPa
Bulk Modulus KV
113 GPa
Shear Modulus GR
74 GPa
Bulk Modulus KR
110 GPa
Shear Modulus GVRH
79 GPa
Bulk Modulus KVRH
112 GPa
Elastic Anisotropy
0.62
Poisson's Ratio
0.22

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.14 0.00 0.01
0.00 6.19 0.00
0.01 0.00 6.33
Dielectric Tensor εij (total)
12.16 0.00 1.12
0.00 17.89 0.00
1.12 0.00 21.53
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.55
Polycrystalline dielectric constant εpoly
(total)
17.19
Refractive Index n
2.36
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2MnO3 (mp-565799) 0.0228 0.000 3
Li2TiO3 (mp-2931) 0.0703 0.000 3
Li2NiO3 (mp-691145) 0.0774 0.001 3
Li2NiO3 (mp-566008) 0.0772 0.000 3
Na2US3 (mp-15886) 0.0740 0.000 3
Li24Mn11CrO36 (mp-770668) 0.0777 0.000 4
Li24Mn11CrO36 (mp-770492) 0.0763 0.000 4
Li3Al2FeO6 (mp-770727) 0.0959 0.021 4
Li3Al2VO6 (mp-770102) 0.0885 0.027 4
Li32Mn11Cr5O48 (mp-779106) 0.0970 0.016 4
Te2Au (mp-1662) 0.3770 0.018 2
LiTe3 (mp-27466) 0.3272 0.009 2
Bi2Te3 (mp-568390) 0.3968 0.248 2
Ga2Te3 (mp-1070116) 0.3950 0.334 2
Sb2Te3 (mp-1080789) 0.3953 0.129 2
Na6MnNi3(SbO6)2 (mp-1094109) 0.4234 0.005 5
Hg (mp-982872) 0.5933 0.020 1
Sb (mp-632286) 0.4653 0.059 1
Bi (mp-23152) 0.6308 0.000 1
Te (mp-570459) 0.5012 0.044 1
Te (mp-105) 0.5243 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

We used electrolyte solutions (high-purity, Li battery grade) comprising DMC and EC (weight ratio of 1:1) and 1M LiPF6 (Ube Industries, Japan, Li-battery grade, used as received). The content of hydr [...]
Composite xLi2MnO3(1x)Li1+yMn2yO4 electrode samples in which the Li:Mn ratio was 1.2:1 (corresponding to x=0.455 and y=0.333 or, in alternative spinel notation, 0.714Li2MnO30.286Li4M [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition Li2MnO3.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
700 eV
# of K-points
None
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: Li_sv Mn_pv O
Final Energy/Atom
-6.1959 eV
Corrected Energy
-163.8526 eV
-163.8526 eV = -148.7017 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 6.7234 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 194998
  • 202639
  • 187500
  • 187499
  • 21022
  • 192476
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User remarks:
  • Dilithium trioxomanganate(IV)

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)