DOE OSTI2020
Nd3Au6Sn5 is beta Plutonium-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to eight Au and six Sn atoms. There are a spread of Nd–Au bond distances ranging from 3.43–3.74 Å. There are four shorter (3.47 Å) and two longer (3.51 Å) Nd–Sn bond lengths. In the second Nd site, Nd is bonded in a 10-coordinate geometry to seven Au and seven Sn atoms. There are a spread of Nd–Au bond distances ranging from 3.24–3.65 Å. There are a spread of Nd–Sn bond distances ranging from 3.36–3.71 Å. There are four inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to four Nd, two equivalent Au, and four Sn atoms. Both Au–Au bond lengths are 3.04 Å. There are a spread of Au–Sn bond distances ranging from 2.77–2.89 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to four Nd, four equivalent Au, and four Sn atoms. There are two shorter (2.79 Å) and two longer (3.03 Å) Au–Sn bond lengths. In the third Au site, Au is bonded in a 4-coordinate geometry to four Nd, one Au, and four Sn atoms. The Au–Au bond length is 2.92 Å. There are a spread of Au–Sn bond distances ranging from 2.68–2.91 Å. In the fourth Au site, Au is bonded in a 10-coordinate geometry to two equivalent Nd, two equivalent Au, and six Sn atoms. There are four shorter (3.07 Å) and two longer (3.15 Å) Au–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four Nd, five Au, and one Sn atom. The Sn–Sn bond length is 3.23 Å. In the second Sn site, Sn is bonded in a 5-coordinate geometry to four Nd and five Au atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Nd, six Au, and two equivalent Sn atoms.