Atomic Charge

Valence orbital population

Ba₄Fe₅As₈

S = 1/2

Fe

0.64

4s^0.463d^6.57

Fe(n.n.)a

0.99

4s^0.493d^6.42

Fe(n.n.)b

0.29

4s^0.613d^7.77

As(n.n.)

−1.71

4s^1.544p^4.92

Ba₄Fe₄RhAs₈

S = 2

Rh

−1.62

5s^0.294d^7.425p^1.92

Fe(n.n.)a

1.10

4s^0.523d^6.08

Fe(n.n.)b

0.16

4s^1.123d^4.9

As(n.n.)

−1.15

4s^1.74p^4.69

Ba₄Fe₄PdAs₈

S = 1/2

Pd

−1.81

5s^0.254d^8.85p^1.98

Fe(n.n.)a

0.91

4s^0.453d^6.59

Fe(n.n.)b

0.22

4s^0.683d^5.9

As(n.n.)

−1.10

4s^1.674p^4.58