Materials Data on Pr2SbAu3 by Materials Project
Pr2Au3Sb is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to ten Au1- and two equivalent Sb3- atoms to form a mixture of edge and face-sharing PrSb2Au10 cuboctahedra. There are a spread of Pr–Au bond distances ranging from 3.28–3.34 Å. Both Pr–Sb bond lengths are 3.49 Å. In the second Pr3+ site, Pr3+ is bonded to eight Au1- and four equivalent Sb3- atoms to form a mixture of edge and face-sharing PrSb4Au8 cuboctahedra. There are a spread of Pr–Au bond distances ranging from 3.29–3.53 Å. All Pr–Sb bond lengths are 3.36 Å. There are three inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 9-coordinate geometry to six Pr3+ and three Au1- atoms. There are two shorter (2.75 Å) and one longer (2.77 Å) Au–Au bond lengths. In the second Au1- site, Au1- is bonded in a 9-coordinate geometry to six Pr3+, one Au1-, and two equivalent Sb3- atoms. Both Au–Sb bond lengths are 2.79 Å. In the third Au1- site, Au1- is bonded in a 9-coordinate geometry to six Pr3+, two equivalent Au1-, and one Sb3- atom. The Au–Sb bond length is 2.83 Å. Sb3- is bonded in a 3-coordinate geometry to six Pr3+ and three Au1- atoms.