material

Li2TiO3

ID:

mp-2931

DOI:

10.17188/1203676


Tags: Dilithium titanium oxide Dilithium titanate Dilithium titanate(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
NM
Formation Energy / Atom
-2.996 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
3.34 g/cm3

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

Decomposes To
Stable
Band Gap
3.034 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/c [15]
Hall
-C 2yc
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Topological data for ICSD ID 15150 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.001 316.0
Au (mp-81) <1 1 1> <0 0 1> 0.002 90.3
GaP (mp-2490) <1 1 1> <0 0 1> 0.006 316.0
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.006 345.5
Cu (mp-30) <1 1 1> <0 0 1> 0.007 45.1
Ag (mp-124) <1 1 1> <0 0 1> 0.009 90.3
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.012 209.9
Mg (mp-153) <0 0 1> <0 0 1> 0.012 270.9
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.018 316.0
AlN (mp-661) <1 0 1> <0 1 1> 0.021 267.6
Ag (mp-124) <1 1 0> <0 1 1> 0.031 267.6
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.033 270.9
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.034 345.5
PbSe (mp-2201) <1 1 1> <0 0 1> 0.035 135.4
ZrO2 (mp-2858) <1 0 1> <0 1 0> 0.039 345.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.041 270.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.041 270.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.042 135.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.043 135.4
Ga2O3 (mp-886) <1 1 0> <0 1 0> 0.044 148.1
Fe2O3 (mp-24972) <1 0 1> <0 1 0> 0.044 148.1
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.047 135.4
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.057 174.1
GaSb (mp-1156) <1 1 1> <0 0 1> 0.059 135.4
AlN (mp-661) <1 1 1> <0 1 0> 0.060 345.5
Au (mp-81) <1 1 0> <0 1 1> 0.063 267.6
Au (mp-81) <1 0 0> <0 1 0> 0.065 246.8
CdS (mp-672) <1 0 0> <0 1 0> 0.071 345.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.075 270.9
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.079 45.1
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.081 135.4
CdS (mp-672) <1 1 1> <1 0 0> 0.081 261.2
CdSe (mp-2691) <1 1 1> <0 0 1> 0.082 135.4
Cu (mp-30) <1 0 0> <0 1 0> 0.082 246.8
ZnO (mp-2133) <1 1 1> <0 1 0> 0.083 345.5
BN (mp-984) <1 1 1> <1 1 -1> 0.085 103.3
C (mp-66) <1 1 0> <0 0 1> 0.092 90.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.108 316.0
DyScO3 (mp-31120) <1 1 1> <1 0 1> 0.117 209.9
Ag (mp-124) <1 0 0> <0 1 0> 0.122 246.8
Te2W (mp-22693) <0 1 0> <0 0 1> 0.124 270.9
CdS (mp-672) <0 0 1> <0 1 0> 0.127 246.8
Si (mp-149) <1 1 1> <0 0 1> 0.136 316.0
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.137 200.2
TbScO3 (mp-31119) <0 1 1> <0 1 1> 0.139 267.6
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.143 246.8
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.144 316.0
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.146 225.7
Mg (mp-153) <1 0 1> <0 0 1> 0.148 316.0
TbScO3 (mp-31119) <1 1 1> <1 0 1> 0.156 209.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
206 29 28 0 -1 0
29 267 77 0 -23 0
28 77 273 0 18 0
0 0 0 97 0 -22
-1 -23 18 0 50 0
0 0 0 -22 0 51
Compliance Tensor Sij (10-12Pa-1)
5 -0.4 -0.4 0 0 0
-0.4 4.4 -1.4 0 2.6 0
-0.4 -1.4 4.2 0 -2.2 0
0 0 0 11.4 0 5
0 2.6 -2.2 0 22 0
0 0 0 5 0 21.8
Shear Modulus GV
80 GPa
Bulk Modulus KV
112 GPa
Shear Modulus GR
66 GPa
Bulk Modulus KR
108 GPa
Shear Modulus GVRH
73 GPa
Bulk Modulus KVRH
110 GPa
Elastic Anisotropy
1.17
Poisson's Ratio
0.23

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2MnO3 (mp-565799) 0.0761 0.000 3
Li2CrS3 (mp-753632) 0.1041 0.050 3
Na2CdO3 (mp-754782) 0.0479 0.056 3
Na2US3 (mp-15886) 0.0294 0.000 3
Li2MnO3 (mp-18988) 0.0703 0.000 3
Li24Ti11CrO36 (mp-779227) 0.0985 0.003 4
Li24Mn11CrO36 (mp-770668) 0.1029 0.002 4
Li24Mn11CrO36 (mp-770492) 0.1032 0.002 4
Li3Al2FeO6 (mp-770727) 0.1054 0.020 4
Li3Al2VO6 (mp-770102) 0.1057 0.027 4
Te2Au (mp-1662) 0.3793 0.011 2
LiTe3 (mp-27466) 0.3255 0.011 2
Bi2Te3 (mp-568390) 0.3742 0.245 2
In2Se3 (mp-1068548) 0.3894 0.522 2
Sb2Te3 (mp-1080789) 0.3809 0.127 2
Na6MnNi3(SbO6)2 (mp-1094109) 0.4340 0.003 5
Hg (mp-982872) 0.5705 0.020 1
Sb (mp-632286) 0.4606 0.066 1
Te (mp-570459) 0.4891 0.041 1
Te (mp-10654) 0.6231 0.044 1
Te (mp-105) 0.5059 0.042 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

A Li+ conductor, Li2TiO3, is coated on LiNi0.8Co0.1Mn0.1O2. [...]
The preparation of Li2TiO3 powder has been described previously [6]. Aqueous solutions of LiNO3 with TiO(NO3)2 were prepared by adding a stoichiometric amount of a fuel. The sintering behavior of comb [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition Li2TiO3.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Li_sv O Ti_pv
Final Energy/Atom
-7.0644 eV
Corrected Energy
-177.9724 eV
-177.9724 eV = -169.5449 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 261238
  • 261236
  • 162215
  • 15150
  • 261239
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User remarks:
  • Dilithium titanate(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)