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Zirconate (Zro32-), Lithium (1:2)
CAS: 12031-83-3 | Li2O3Zr
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
12031-83-3
Molecular Formula:
Li2O3Zr
Molecular Weight:
153.103 g/mol
Names and Synonyms:
Zirconate (Zro32-), Lithium (1:2)
Dilithium zirconium trioxide
Lithium zirconate (Li2ZrO3)
Zirconium lithium oxide (Li2ZrO3)
Lithium zirconate(IV) (Li2ZrO3)
Zirconate (ZrO32-), dilithium
Lithium zirconium oxide (Li2ZrO3)
Zirconate (ZrO32-), lithium (1:2)
Identifiers:
SMILES:
[Li+].[Li+].[O].[O].[O].[Zr-2]
InChI:
InChI=1S/2Li.3O.Zr/q2*+1;;;;-2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 153.103 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.92145736 g/mol | RDKit |
| Heavy | Heavy Atom Count | 6 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 85.5 Ų | RDKit |
| Physical Properties | LogP | -6.350900000000001 | RDKit |
| molecular_mass | 153.10 g/mol | Legacy Database | |
| cas-canonical-smile | [Li+].O=[Zr-2](=O)=O | Legacy Database | |
| cas-inchi | InChI=1S/2Li.3O.Zr/q2*+1;;;;-2 | Legacy Database | |
| cas-inchi-key | InChIKey=DBPXPWJAAPLQJM-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 720 °C | Legacy Database | |
| cas-name | Zirconate (ZrO32-), lithium (1:2) | Legacy Database | |
| Molar | Molar Refractivity | 2.0595 | RDKit |
