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Energetic materials: alpha-NTO crystallizes as a four-component triclinic twin
Nadezhda Bolotina1, Kristin Kirschbaum, A Alan Pinkerton
1Department of Chemistry, University of Toledo, Toledo, OH 43606, USA. bolotina@ns.crys.ras.ru
Acta Crystallographica. Section B, Structural Science
|September 28, 2005
Summary
The energetic material alpha-NTO (5-nitro-2,4-dihydro-1,2,4,-triazol-3-one) forms four-component twins in the triclinic system. Twinning arises from crystal packing and hydrogen bonding in planar molecular ribbons.
Area of Science:
- Crystallography
- Materials Science
- Energetic Materials
Background:
- The prevalent polymorph of 5-nitro-2,4-dihydro-1,2,4,-triazol-3-one is alpha-NTO.
- Alpha-NTO crystallizes as a four-component twin with triclinic symmetry (space group P\bar 1).
Purpose of the Study:
- To investigate the crystallographic structure of alpha-NTO.
- To understand the origin of the four-component twinning in alpha-NTO crystals.
Main Methods:
- X-ray diffraction data collection for two alpha-NTO crystals with varying component ratios.
- Analysis of crystallographic symmetry and unit cell parameters.
- Examination of crystal packing and hydrogen-bonding interactions.
Main Results:
- All crystals studied were fourlings, containing all four possible twin components.
- Twin components are related by twofold axes of a pseudo-orthorhombic superlattice.
- The triclinic unit cell contains four independent planar molecules forming hydrogen-bonded chains and ribbons parallel to a(t).
Conclusions:
- The complex twinning in alpha-NTO originates from its specific crystal packing and hydrogen-bonding network.
- Understanding this structure is crucial for the controlled synthesis and application of this energetic material.