material

Li2CoCl4

ID:

mp-22980

DOI:

10.17188/1199135


Tags: High pressure experimental phase Lithium tetrachlorocobaltate(II) - LT

Material Details

Final Magnetic Moment
3.000 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-1.595 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
2.62 g/cm3

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

Decomposes To
CoCl2 + LiCl
Band Gap
0.178 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
Cmmm [65]
Hall
-C 2 2
Point Group
mmm
Crystal System
orthorhombic
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.

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]
LaF3 (mp-905) <1 0 1> <0 1 0> 0.002 211.5
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.003 112.0
GaAs (mp-2534) <1 0 0> <0 1 0> 0.003 132.2
ZnSe (mp-1190) <1 0 0> <0 1 0> 0.003 132.2
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.005 183.0
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.005 183.0
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 1 0> 0.005 105.8
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 0> 0.006 183.0
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 0 0> 0.006 149.4
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.007 112.0
CdS (mp-672) <1 1 0> <1 0 0> 0.007 149.4
Te2W (mp-22693) <1 1 1> <1 1 0> 0.008 228.8
Ge (mp-32) <1 0 0> <0 1 0> 0.009 132.2
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.009 238.0
Si (mp-149) <1 0 0> <0 1 0> 0.011 238.0
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.011 261.4
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.012 336.0
Te2W (mp-22693) <1 1 0> <0 0 1> 0.012 225.1
Si (mp-149) <1 1 0> <1 0 0> 0.013 336.0
Mg (mp-153) <0 0 1> <1 1 0> 0.015 183.0
InP (mp-20351) <1 1 1> <1 1 0> 0.015 183.0
InP (mp-20351) <1 1 0> <1 0 0> 0.017 149.4
Cu (mp-30) <1 1 0> <1 0 0> 0.017 37.3
YVO4 (mp-19133) <1 0 0> <0 1 0> 0.018 185.1
GaTe (mp-542812) <1 0 0> <1 0 0> 0.018 224.0
Cu (mp-30) <1 0 0> <0 1 0> 0.021 26.4
LiF (mp-1138) <1 0 0> <0 1 0> 0.022 132.2
Ni (mp-23) <1 0 0> <0 1 0> 0.022 211.5
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.024 112.0
MgAl2O4 (mp-3536) <1 0 0> <0 1 0> 0.025 132.2
YVO4 (mp-19133) <0 0 1> <0 1 0> 0.026 52.9
Au (mp-81) <1 1 0> <1 0 0> 0.026 74.7
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.026 261.4
AlN (mp-661) <0 0 1> <1 1 0> 0.028 137.3
YVO4 (mp-19133) <1 0 1> <0 1 0> 0.028 211.5
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.029 186.7
Al (mp-134) <1 0 0> <0 1 0> 0.030 132.2
BN (mp-984) <1 1 1> <0 1 0> 0.032 343.8
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.033 183.0
WS2 (mp-224) <0 0 1> <1 1 0> 0.033 183.0
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.034 186.7
SiC (mp-7631) <0 0 1> <0 1 0> 0.037 158.7
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.037 320.3
MgO (mp-1265) <1 1 1> <1 0 0> 0.037 186.7
ZnO (mp-2133) <1 1 0> <1 0 0> 0.038 336.0
GaTe (mp-542812) <1 0 1> <1 0 0> 0.038 298.7
SiC (mp-11714) <0 0 1> <0 1 0> 0.038 158.7
GaTe (mp-542812) <0 0 1> <1 1 0> 0.040 228.8
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.043 224.0
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.046 261.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
40 15 9 0 0 0
15 40 17 0 0 0
9 17 66 0 0 0
0 0 0 16 0 0
0 0 0 0 11 0
0 0 0 0 0 14
Compliance Tensor Sij (10-12Pa-1)
29.3 -10.2 -1.6 0 0 0
-10.2 31.2 -6.6 0 0 0
-1.6 -6.6 17 0 0 0
0 0 0 64 0 0
0 0 0 0 92.1 0
0 0 0 0 0 70.8
Shear Modulus GV
15 GPa
Bulk Modulus KV
25 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
24 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
25 GPa
Elastic Anisotropy
0.41
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiFeCoO4 (mp-853174) 0.2774 0.032 4
LiTiFeO4 (mp-762701) 0.2530 0.092 4
LiTi4VO8 (mp-768022) 0.2812 0.107 4
Li2TiV3O8 (mp-769560) 0.2773 0.080 4
Li2Cr3FeO8 (mp-779991) 0.3171 0.092 4
Ti3O4 (mp-755875) 0.2836 0.055 2
Ni3O4 (mp-656887) 0.2698 0.000 2
Ni3O4 (mp-714961) 0.2765 0.000 2
Ni3O4 (mp-849536) 0.3526 0.048 2
Fe3O4 (mp-612405) 0.4320 0.274 2
Li2MnBr4 (mp-28250) 0.1186 0.014 3
Ca2SnS4 (mp-866818) 0.1750 0.018 3
Li2FeBr4 (mp-22967) 0.1056 0.030 3
Li2MgBr4 (mp-29009) 0.1169 0.015 3
Li(CrS2)2 (mvc-16777) 0.1862 0.020 3
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
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Li_sv Cl Co
Final Energy/Atom
-3.8724 eV
Corrected Energy
-27.1068 eV
-27.1068 eV = -27.1068 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 73228
  • 73227
Submitted by
User remarks:
  • High pressure experimental phase
  • Lithium tetrachlorocobaltate(II) - LT

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)