Table 1 The equilibrium structural parameters of tetragonal cells when excess Fe(2) atoms locate at most possible Wyckoff positions with the I4/mmm group symmetry preserved. dFe-Se is the Fe-Se bond length and αFe-Se-Fe the Fe-Se-Fe bond angle

From: Superconductivity at 44 K in K intercalated FeSe system with excess Fe

Fe(2) position

a (Å)

c (Å)

dFe-Se (Å)

αFe-Se-Fe(°)

2a

3.87

19.20

2.32

72.0, 112.6

2b

3.97

13.92

2.34

73.8, 116.2

4c

4.76

9.43

2.51

84.0, 142.3

4e

3.26

20.94

2.52

80.7, 132.5

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