Table 2. Bond lengths and corresponding integrated COHP values (–ICOHP) for all relevant Sb–Se contacts in crystalline Sb₂Se₃ ^a .

	Experimental structure9b		Optimised structure a
	d Sb–Se (Å)	–ICOHP (eV)	d Sb–Se (Å)	–ICOHP (eV)
Sb(2)–Se(1)	2.588	2.84	2.629	2.57
Sb(1)–Se(3)	2.664	2.21	2.714	1.89
Sb(1)–Se(2)	2.678	2.19	2.703	2.00
Sb(2)–Se(3)	2.803	1.70	2.771	1.73
Sb(2)–Se(1) b	3.007	0.74	2.977	0.83
Sb(1)–Se(1) c	3.215	0.24	3.077	0.51
Sb(1)–Se(2) b	3.247	0.37	3.049	0.66
Sb(2)–Se(2) d	3.486	0.10	3.355	0.15
Sb(1)–Se(3) d	3.739	0.00	3.495	0.07

^aBonds whose sequence is inverted during optimisation have been highlighted in boldface.

^bBetween chains, in direction of the c-axis (cf. Fig. 3).

^cLonger contact within one chain.

^dBetween chains, in direction of the a-axis.