Synthesis of ReN₃ Thin Films by Magnetron Sputtering

Table 1

Compound, structural parameters, unit cells, and DFT results of ReN₂ and ReN₃.

Compound	Figure	Structural parameters	Equation of state fit parameters^1
ReN2		By Kawamura et. al. [4] (exp.); Space group: 𝑃63/mmc (194); 𝑎0=𝑏0=2.81Å; 𝑐0=10.75 Å; 𝛼=𝛽=90; 𝛾=120; Atomic positions: Re Wyckoff 2d; (0.66667, 0.33333, 0.25); N Wyckoff 4e; (0, 0, 0.616)	𝑉0=75.28 Å^3; 𝐵0=173 GPa; 𝐸𝑡=−67309.793821 Ry; (calculated by DFT); 𝐸𝐴=+0.55588 eV atom^−1; 𝐸𝐵=−5.86597 eV atom^−1
		Relaxed by DFT: Space group: 𝑃63/mmc (194); 𝑎0=𝑏0=2.93 Å; 𝑐0=7.74 Å; 𝛼=𝛽=90; 𝛾=120; Atomic positions: Re Wyckoff 2d; (0.66667, 0.33333, 0.25); N Wyckoff 4e; (0, 0, 0.088355)	𝑉0=57.70 Å^3; 𝐵0=350 GPa; dB0 = 7.0710; 𝐸𝑡=−67310.00987 Ry; 𝐸𝐴=+0.06596 eV atom^−1; 𝐸𝐵=−6.35589 eV atom^−1
ReN3		Space group: 𝑃63/mmc (194); 𝑎0=𝑏0=2.90 Å; 𝑐0=10.41 Å; 𝛼=𝛽=90; 𝛾=120; Atomic positions: Re Wyckoff 2d; (0.66667, 0.33333, 0.25); N Wyckoff 4e; (0, 0, 0.12365); N Wyckoff 2a; (0, 0, 0)	𝑉0=75.79 Å^3; 𝐵0=293.6 GPa; dB0 = 7.09; 𝐸𝑡=−67528.706169 Ry; 𝐸𝐴=+0.64731 eV atom^−1; 𝐸𝐵=−6.57727 eV atom^−1
ReN3		Space group: Am2a (40); 𝑎0=10.06 Å; 𝑏0=5.00 Å; 𝑐0=2.95 Å ; 𝛼=𝛽=𝛾=90; Atomic positions: Re Wyckoff 4b; (0.25, 0.66751, 0.30367); N Wyckoff 8c; (0.12255, 0.00012, 0.31473); N Wyckoff 4a; (0, 0, 0.48985)	𝑉0=148.42 Å^3; 𝐵0=321.9 GPa; dB0 = 4.7897; 𝐸𝑡=−67528.791356 Ry; 𝐸𝐴=+0.50243 eV atom^−1; 𝐸𝐵=−6.72215 eV atom^−1

¹𝐸_𝑡(Re_HCP = −31252.13779 Ry); 𝐸_𝑡(𝑁₂=−219.04782 Ry); 𝐸_𝑡(𝑁_Atomic=−108.81591 Ry). Values obtained by DFT using the same level of theory than the ReN_𝑥 compounds.