Structural and Electronic Properties of Qatranaite

Table 3

Interatomic distances in ZnO₄ and CaO₆ clusters.

	Interatomic distances (Å)
	Zn1				Ca1
	O1	O1	O2	O3	O2	O2	O3	O3	O4	O4
LDA	1.96	1.94	1.95	1.93	2.34	2.34	2.29	2.30	2.30	2.29
GGA	2.05	2.00	2.00	1.99	2.40	2.40	2.39	2.35	2.35	2.39
Exp. [7]	1.91	1.99	1.95	1.94	2.37	2.37	2.37	2.34	2.34	2.34

The atomic symbols (e.g., O1 and O2) denote atoms occupying different Wyckoff positions.