DOE OSTI2020
Pr2Au3Sn6 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Au and eight Sn atoms to form a mixture of face and corner-sharing PrSn8Au4 cuboctahedra. All Pr–Au bond lengths are 3.37 Å. There are four shorter (3.31 Å) and four longer (3.37 Å) Pr–Sn bond lengths. In the second Pr site, Pr is bonded in a 12-coordinate geometry to eight Au and eight Sn atoms. There are four shorter (3.52 Å) and four longer (3.59 Å) Pr–Au bond lengths. There are four shorter (3.47 Å) and four longer (3.77 Å) Pr–Sn bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 12-coordinate geometry to four Pr and four Sn atoms. There are two shorter (2.75 Å) and two longer (2.90 Å) Au–Sn bond lengths. In the second Au site, Au is bonded in a 9-coordinate geometry to four equivalent Pr and five Sn atoms. There are one shorter (2.63 Å) and four longer (2.80 Å) Au–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted water-like geometry to two equivalent Pr, two equivalent Au, and one Sn atom. The Sn–Sn bond length is 2.94 Å. In the second Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Pr and five Sn atoms. All Sn–Sn bond lengths are 3.24 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Pr and five Au atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Au atoms.