Table 4.

Hirshfield charges of β-Li₃PS₄ Pn2₁a bulk and eight-unit surfaces for the surface (indicated by *) and internal atoms.

	Li1	Li*1	Li2	Li*2	P	P*	S1	S*1	S2	S*2	S3	S*3
bulk	1.007	1.007	1.011	1.011	1.573	1.573	−1.147	−1.147	−1.272	−1.272	−1.034	−1.034
(001)	1.006	1.004	1.008	0.993	1.580	1.127	−1.150	−1.023	−1.249	−1.206	−1.059	−1.176
(100)	1.007	1.003	1.010	1.008	1.575	1.498	−1.149	−1.130	−1.268	−1.297	−1.033	−1.020
(010)	1.006	0.979	1.008	1.011	1.611	1.500	−1.174	−0.945	−1.239	−1.253	−1.033	−1.035
(011)	1.009	1.001	1.013	1.012	1.566	1.588	−1.226	−0.974	−1.261	−1.022	−1.183	−0.836
(210)	1.009	0.972	1.011	1.002	1.565	1.549	−1.177	−1.006	−1.246	−1.180	−1.107	−1.001