Influence of Doping and Nanostructuration on n-Type Bi2(Te0.8Se0.2)3 Alloys Synthesized by Arc Melting

Table 1 Structural parameters for Bi₂(Te_0.8Se_0.2)₃ refined in the R-3m space group (hexagonal setting) from NPD data collected at RT. The discrepancy factors after the refinement are also included

Fractional atomic coordinates and equivalent isotropic displacement parameters
	Wickoff site	x	y	z	U _eq	Occ. (<1)
Bi	6c	0.00000	0.00000	0.3956 (4)	0.009 (4)
Te1	3a	0.00000	0.00000	0.00000	0.025 (11)	0.80 (9)
Se1	3a	0.00000	0.00000	0.00000	0.025 (11)	0.20 (9)
Te2	6c	0.00000	0.00000	0.7897 (3)	0.017 (8)	0.79 (3)
Se2	6c	0.00000	0.00000	0.7897 (3)	0.017 (8)	0.21 (3)
Anisotropic displacement parameters (Å²)
	U ¹¹	U ²²	U ³³	U ¹²	U ¹³	U ²³
Bi	0.009 (2)	0.009 (2)	0.009 (8)	−0.005 (2)	0.00000	0.00000
Te1	0.020 (7)	0.020 (7)	0.04 (2)	−0.010 (7)	0.00000	0.00000
Se1	0.020 (7)	0.020 (7)	0.04 (2)	−0.010 (7)	0.00000	0.00000
Te2	0.016 (5)	0.016 (5)	0.019 (12)	−0.008 (5)	0.00000	0.00000
Se2	0.016 (5)	0.016 (5)	0.019 (12)	−0.008 (5)	0.00000	0.00000
Discrepancy factors
R _p = 2.69%, R _wp = 5.89%, R _exp = 5.36%, χ ² = 1.21, R _Bragg = 5.15%

Unit-cell parameters: a = 4.3315 (4) Å and c = 30.208 (5) Å, V = 490.9 (1) Å³, Z = 3