DOE OSTI2020
Mg4Nd23Ru7 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 equivalent Mg and nine Nd atoms to form face-sharing MgNd9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. There are a spread of Mg–Nd bond distances ranging from 3.44–3.72 Å. In the second Mg site, Mg is bonded to three Mg and nine Nd atoms to form a mixture of corner and face-sharing MgNd9Mg3 cuboctahedra. Both Mg–Mg bond lengths are 3.17 Å. There are a spread of Mg–Nd bond distances ranging from 3.43–3.74 Å. There are nine inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two Mg and two equivalent Ru atoms. Both Nd–Ru bond lengths are 2.85 Å. In the second Nd site, Nd is bonded in a distorted T-shaped geometry to three Ru atoms. There are two shorter (2.92 Å) and one longer (3.00 Å) Nd–Ru bond lengths. In the third Nd site, Nd 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 (2.86 Å) Nd–Ru bond lengths. In the fourth Nd site, Nd is bonded in a 3-coordinate geometry to three Mg and three Ru atoms. There are two shorter (2.92 Å) and one longer (2.93 Å) Nd–Ru bond lengths. In the fifth Nd site, Nd is bonded in a 3-coordinate geometry to one Mg and two equivalent Ru atoms. Both Nd–Ru bond lengths are 3.62 Å. In the sixth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Ru atoms. All Nd–Ru bond lengths are 2.98 Å. In the seventh Nd site, Nd is bonded in a distorted water-like geometry to one Mg and four Ru atoms. There are two shorter (2.92 Å) and two longer (3.62 Å) Nd–Ru bond lengths. In the eighth Nd site, Nd is bonded in a 4-coordinate geometry to two equivalent Mg and two Ru atoms. There are one shorter (3.47 Å) and one longer (3.63 Å) Nd–Ru bond lengths. In the ninth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Ru atoms. All Nd–Ru bond lengths are 2.90 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to nine Nd atoms. In the second Ru site, Ru is bonded in a 6-coordinate geometry to eight Nd atoms. In the third Ru site, Ru is bonded in a 6-coordinate geometry to nine Nd atoms.