Materials Data on Pr3NbSb5 by Materials Project
Pr3NbSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine Sb+2.80- atoms. There are a spread of Pr–Sb bond distances ranging from 3.20–3.43 Å. Nb5+ is bonded to six equivalent Sb+2.80- atoms to form face-sharing NbSb6 octahedra. All Nb–Sb bond lengths are 2.92 Å. There are two inequivalent Sb+2.80- sites. In the first Sb+2.80- site, Sb+2.80- is bonded to five equivalent Pr3+ and two equivalent Nb5+ atoms to form a mixture of distorted face, edge, and corner-sharing SbPr5Nb2 pentagonal bipyramids. In the second Sb+2.80- site, Sb+2.80- is bonded in a 8-coordinate geometry to six equivalent Pr3+ and two equivalent Sb+2.80- atoms. Both Sb–Sb bond lengths are 3.14 Å.