DOE OSTI2020
Mg4Pr23Ru7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three Mg and nine Pr atoms to form a mixture of corner and face-sharing MgPr9Mg3 cuboctahedra. There are one shorter (3.14 Å) and two longer (3.19 Å) Mg–Mg bond lengths. There are a spread of Mg–Pr bond distances ranging from 3.46–3.76 Å. In the second Mg site, Mg is bonded to three equivalent Mg and nine Pr atoms to form face-sharing MgPr9Mg3 cuboctahedra. There are a spread of Mg–Pr bond distances ranging from 3.46–3.73 Å. There are nine inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted water-like geometry to one Mg and four Ru atoms. There are two shorter (2.95 Å) and two longer (3.66 Å) Pr–Ru bond lengths. In the second Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ru atoms. All Pr–Ru bond lengths are 3.00 Å. In the third Pr site, Pr is bonded in a 3-coordinate geometry to three Mg and three Ru atoms. There are two shorter (2.93 Å) and one longer (2.96 Å) Pr–Ru bond lengths. In the fourth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Ru atoms. All Pr–Ru bond lengths are 2.91 Å. In the fifth Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two Mg and two equivalent Ru atoms. Both Pr–Ru bond lengths are 2.86 Å. In the sixth Pr site, Pr is bonded in a bent 150 degrees geometry to two equivalent Mg and two Ru atoms. There are one shorter (2.79 Å) and one longer (2.87 Å) Pr–Ru bond lengths. In the seventh Pr site, Pr is bonded in a 3-coordinate geometry to one Mg and two equivalent Ru atoms. Both Pr–Ru bond lengths are 3.62 Å. In the eighth Pr site, Pr is bonded in a 3-coordinate geometry to three Ru atoms. There are two shorter (2.93 Å) and one longer (3.02 Å) Pr–Ru bond lengths. In the ninth Pr site, Pr is bonded in a 4-coordinate geometry to two equivalent Mg and two Ru atoms. There are one shorter (3.49 Å) and one longer (3.65 Å) Pr–Ru bond lengths. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to nine Pr atoms. In the second Ru site, Ru is bonded in a 6-coordinate geometry to nine Pr atoms. In the third Ru site, Ru is bonded in a 6-coordinate geometry to eight Pr atoms.