Table 2 Atomic coordinates and isotropic displacement parameters (in Å2) of Mg5Bi3H0.2

From: Locating hydrogen in the Mg5Bi3Hx Zintl phase

Atom

Wyckoff Site

x

y

z

Biso Å2

Mg1a

4c

0.765(1)

0.25

0.329(2)

0.94a

Mg2a

4c

0.2355(9)

0.25

0.636(2)

0.94a

Mg3a

4c

0.512(1)

0.25

0.481(1)

0.94a

Mg4a

8d

0.9205(7)

0.0595(7)

0.721(1)

0.94a

Bi1

4c

0.0208(1)

0.25

0.4262(2)

0.84(2)

Bi2

8d

0.67182(8)

0.02659(9)

0.5849(2)

0.94(1)

Ha, b, c

4c

0.9012b

0.25b

0.8117b

1.5a

  1. aDisplacement parameter constrained for refinenement.
  2. bPosition form quantum chemical calculations and not refined.
  3. cSite occupation factor 0.2 determined from chemical analysis.
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