	Embedded Cluster		Isolated Cluster
	Atomic Charge	Valence orbital population	Atomic Charge	Valence orbital population
Ba₄Fe₅As₈	$S = 5 / 2$		$7 / 2$
Fe	0.08	$4 s^{0.4} 3 d^{7.45}$	0.73	$4 s^{0.45} 3 d^{6.65}$
Fe (n.n.)a	0.76	$4 s^{0.47} 3 d^{6.64}$	0.78	$4 s^{0.50} 3 d^{6.57}$
Fe (n.n.)b	0.49	$4 s^{1.03} 3 d^{6.36}$	0.73	$4 s^{0.78} 3 d^{6.39}$
As (n.n.)	−1.49	$4 s^{1.82} 4 p^{4.53}$	−1.50	$4 s^{1.81} 4 p^{4.51}$
Ba₄Fe₄RhAs₈	$S = 1$		$S = 2$
Rh	−2.61	$5 s^{0.55} 4 d^{9.10} 5 p^{1.72}$	−2.77	$5 s^{0.50} 4 d^{9.00} 5 p^{2.03}$
Fe (n.n.)a	0.68	$4 s^{0.45} 3 d^{6.74}$	0.83	$4 s^{0.55} 3 d^{6.49}$
Fe (n.n.)b	0.18	$4 s^{1.38} 3 d^{6.32}$	0.77	$4 s^{0.81} 3 d^{6.44}$
As (n.n.)	−0.64	$4 s^{1.68} 4 p^{3.83}$	−0.79	$4 s^{1.65} 4 p^{4.02}$
Ba₄Fe₄PdAs₈	$S = 3 / 2$		$S = 5 / 2$
Pd	−1.74	$5 s^{0.46} 4 d^{9.20} 5 p^{1.85}$	−2.17	$5 s^{0.49} 4 d^{9.29} 5 p^{2.12}$
Fe (n.n.)a	0.84	$4 s^{0.45} 3 d^{6.59}$	0.58	$4 s^{0.42} 3 d^{6.88}$
Fe (n.n.)b	0.24	$4 s^{0.98} 3 d^{6.70}$	0.81	$4 s^{0.81} 3 d^{6.30}$
As (n.n.)	−0.9	$4 s^{1.65} 4 p^{4.10}$	−0.94	$4 s^{1.65} 4 p^{4.15}$