Materials Data on Pr3TiSb5 by Materials Project
Pr3TiSb5 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+2.60- atoms. There are a spread of Pr–Sb bond distances ranging from 3.19–3.45 Å. Ti4+ is bonded to six equivalent Sb+2.60- atoms to form face-sharing TiSb6 octahedra. All Ti–Sb bond lengths are 2.87 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded to five equivalent Pr3+ and two equivalent Ti4+ atoms to form a mixture of distorted corner, edge, and face-sharing SbPr5Ti2 pentagonal bipyramids. In the second Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six equivalent Pr3+ and two equivalent Sb+2.60- atoms. Both Sb–Sb bond lengths are 3.15 Å.