. 2023 Jul 19;13(31):21690–21702. doi: 10.1039/d3ra03340f

The calculated Lattice constant (Å), space group, cohesive energy E_coh (eV per atom) and bond lengths (Å) of M–S and M–C bonds of M₂CS_x (M = Sc, Ti, Y, Zr and Hf, x = 1, 2).

Material	Lattice constant	Bond length		Space group	E _coh	Material	Lattice constant	Bond length		Space group	E _coh
Material	a	M–S	M–C	Space group	E _coh	Material	a	M–S	M–C	Space group	E _coh
Sc₂CS₂	3.76	2.484/2.459	2.293/2.650	P3m1	−6.03	Sc₂CS	6.82	2.474	2.253	P2₁/m	−6.30
Ti₂CS₂	3.16	2.395	2.189	P3m1	−6.70	Ti₂CS	6.17	2.358	2.093	P2₁/m	−7.00
Y₂CS₂	4.17	2.628/2.605	2.485/2.877	P3m1	−6.52	Y₂CS	7.37	2.656	2.429	P2₁/m	−6.62
Zr₂CS₂	3.44	2.531	2.394	P3m1	−8.13	Zr₂CS	6.64	2.508	2.278	P2₁/m	−8.15
Hf₂CS₂	3.40	2.508	2.366	P3m1	−7.92	Hf₂CS	6.54	2.477	2.260	P2₁/m	−8.14

The calculated Lattice constant (Å), space group, cohesive energy Ecoh (eV per atom) and bond lengths (Å) of M–S and M–C bonds of M2CSx (M = Sc, Ti, Y, Zr and Hf, x = 1, 2).