LaTiNO2
LaTiNO2 is a metastable semiconducting oxynitride material studied for its complex structural properties and potential for electronic applications.
About LaTiNO2
LaTiNO2 is a complex oxynitride material characterized by its semiconducting electronic nature. As a metastable compound, it represents a delicate balance of chemical bonding that is of significant interest for researchers investigating tunable electronic and optical properties in solid-state systems.
Its structural diversity is highlighted by numerous reported configurations across multiple databases, reflecting its versatility as a subject of computational and experimental study. This compound serves as a valuable model for understanding how nitrogen and oxygen anions coordinate with lanthanum and titanium to influence material stability.
Key Properties
Cross-validated computational properties for LaTiNO2, aggregated across 2 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of LaTiNO2. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for LaTiNO2, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| I212121 (No. 24) | orthorhombic | 1.32 | 0.0000 | -2.973 | — |
| Pmma (No. 51) | orthorhombic | 0.80 | 0.0343 | -2.939 | — |
| I212121 (No. 24) | orthorhombic | 1.31 | 0.1071 | -9.186 | 6.19 |
| P21 (No. 4) | monoclinic | 1.21 | 0.1120 | -9.181 | 6.18 |
| P1 (No. 1) | triclinic | 1.13 | 0.1186 | -9.174 | 6.17 |
| P1 (No. 1) | triclinic | 0.56 | 0.1424 | -9.150 | 6.17 |
| Pmma (No. 51) | orthorhombic | 0.76 | 0.1483 | -9.144 | 6.21 |
| Imma (No. 74) | orthorhombic | 0.94 | 0.1612 | -9.132 | 6.20 |
| P21 (No. 4) | monoclinic | — | — | — | 6.18 |
| Pmma (No. 51) | orthorhombic | — | — | — | 6.29 |
| Imma (No. 74) | orthorhombic | — | — | — | 6.31 |
| Pmma (No. 51) | orthorhombic | — | — | — | 6.39 |
Synthesis Routes
Literature-extracted synthesis procedures targeting LaTiNO2.
Applications
Where LaTiNO2 is used.
Frequently Asked Questions
Common questions about LaTiNO2, answered from cross-validated data.
What is LaTiNO2?
LaTiNO2 is a metastable semiconducting oxynitride material studied for its complex structural properties and potential for electronic applications.
What is LaTiNO2 used for?
What is the band gap of LaTiNO2?
Is LaTiNO2 a metal, semiconductor, or insulator?
Is LaTiNO2 thermodynamically stable?
What is the crystal structure of LaTiNO2?
What is the density of LaTiNO2?
How many polymorphs of LaTiNO2 are known?
How is LaTiNO2 synthesized?
What elements does LaTiNO2 contain?
Where does the data for LaTiNO2 come from?
How It Compares
As a unique oxynitride, LaTiNO2 occupies a specialized niche within the broader landscape of semiconducting transition metal compounds, serving as a primary example of how metastable phases can be systematically explored for functional applications.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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