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Transition metal nitrogen-rich compounds with all-single-bonded infinite nitrogen chains: Effect of homologous element substitution from tantalum to vanadium

Haizhou Wang1, Xing Sun1, Zifeng Liu2, Wenhui Mi2, Chong Zhang3, Tao Wang1, YuJia Wang1, Eva Zurek4,*, Hanyu Liu2,† et al.

Miao Zhang1,‡

  • *Contact author: ezurek@buffalo.edu
  • †Contact author: hanyuliu@jlu.edu.cn
  • ‡Contact author: zhangmiaolmc@126.com
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Phys. Rev. Research 8, 033180 – Published 12 August, 2026

DOI: https://doi.org/10.1103/ff7f-yp2m

Abstract

Nitrogen-rich compounds have emerged as promising candidates for high-energy-density applications owing to their superior energy content and environmental benignity, yet uncovering compounds that integrate high energy density with stability and persistence remains a significant scientific challenge. Building upon the synthesized all-single-bonded framework of Fdd2-TaN5, we perform computational studies where the heaviest group-V element (Ta) was strategically substituted with its lightest congener (V), obtaining VN5—a novel compound that retains the original orthorhombic Fdd2 space group symmetry while exhibiting branched, all-single-bonded nitrogen chains. This compound exhibits a remarkable energy density (Ed) of 5.18 kJ/g, far exceeding that of TaN5 at 2.02 kJ/g. explo5 calculations reveal that its detonation velocity (Vd) and detonation pressure (Pd) reach 16.33 km/s and 187.4 GPa, all surpassing those of TNT. These exceptional characteristics make VN5 a highly competitive potential high-energy-density material.

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Phys. Rev. Research 8, 033180– Published 12 August, 2026
  • Received 5 December 2025
  • Accepted 21 July 2026
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