DOE OSTI2020
Nd3(PdSn)5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 11-coordinate geometry to six Pd and seven Sn atoms. There are a spread of Nd–Pd bond distances ranging from 3.11–3.31 Å. There are a spread of Nd–Sn bond distances ranging from 3.28–3.49 Å. In the second Nd site, Nd is bonded in a 3-coordinate geometry to seven Pd and eight Sn atoms. There are a spread of Nd–Pd bond distances ranging from 2.92–3.53 Å. There are a spread of Nd–Sn bond distances ranging from 3.32–3.60 Å. In the third Nd site, Nd is bonded in a 10-coordinate geometry to six Pd and four Sn atoms. There are a spread of Nd–Pd bond distances ranging from 3.09–3.29 Å. There are two shorter (3.29 Å) and two longer (3.39 Å) Nd–Sn bond lengths. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three Nd and six Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.90–3.06 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to four Nd and four Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.68–2.81 Å. In the third Pd site, Pd is bonded in a 8-coordinate geometry to four Nd and four Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.78–2.82 Å. In the fourth Pd site, Pd is bonded in a 8-coordinate geometry to four Nd and four Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.71–2.87 Å. In the fifth Pd site, Pd is bonded in a 10-coordinate geometry to four Nd, one Pd, and five Sn atoms. The Pd–Pd bond length is 2.91 Å. There are a spread of Pd–Sn bond distances ranging from 2.72–3.01 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Nd, three Pd, and two Sn atoms. There are one shorter (3.00 Å) and one longer (3.15 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Nd and six Pd atoms. In the third Sn site, Sn is bonded in a 10-coordinate geometry to five Nd, four Pd, and one Sn atom. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Nd, six Pd, and one Sn atom. The Sn–Sn bond length is 3.19 Å. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to four Nd and four equivalent Pd atoms. In the sixth Sn site, Sn is bonded to four equivalent Nd, four equivalent Pd, and four Sn atoms to form distorted face-sharing SnNd4Sn4Pd4 cuboctahedra.