. 2022 Jun 23;7(26):22500–22510. doi: 10.1021/acsomega.2c01725

Table 1. Rietveld Refinement Parameters and Results of the Structure for the SiS₂_HUT Sample.

ions	type	Wyckoff	x	y	z	Occ.	U_iso (Å²)
Si⁴⁺	Si1	4a	0.0000	0.0000	0.2500	1.0	0.029(1)
S^2-	S1	8j	0.1178(2)	0.2078(4)	0.0000	1.0	0.035(1)
χ²	R_p	R_wp	R_exp	R_F²	N_obs	N_constr.
2.62	5.49%	8.72%	3.34%	9.14%	5769	0
Space group: Ibam (no. 72); orthorhombic; Z = 4; M_r = 92.2175; ρ_cal. = 2.0400 g·cm^–3. a = 9.6152(6) Å; b = 5.6224(2) Å; c = 5.5543(4) Å; α = β = γ = 90°; V = 300.264(16) Å³.

Table 1. Rietveld Refinement Parameters and Results of the Structure for the SiS2_HUT Sample.