Ab Initio High-Pressure Study of Semiconductor-Metal Phase Transition of the Chalcogenide Compound KPSe₆

Table 1

Shows a structural analysis of KPSe6 in terms of bond lengths and bond angles at various pressure intervals.

KPSe6 structure analysis
Pressure (GPa)	Bond length (Å)			Bond angle (°)
	K-Se	P-Se	Se-Se	K-Se-P
0	2.8002	1.9284	1.9703	83.030
20	2.8460	2.1322	2.2821	85.293
30	2.7130	2.0643	2.2234	84.275
40	2.6131	2.0090	2.1729	83.822
45	2.5707	1.9858	2.1526	84.094
50	2.5317	1.9627	2.1290	84.285