Materials Data on Nd3TiSb5 by Materials Project
Nd3TiSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine Sb+2.60- atoms. There are a spread of Nd–Sb bond distances ranging from 3.18–3.44 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 Nd3+ and two equivalent Ti4+ atoms to form a mixture of distorted corner, edge, and face-sharing SbNd5Ti2 pentagonal bipyramids. In the second Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six equivalent Nd3+ and two equivalent Sb+2.60- atoms. Both Sb–Sb bond lengths are 3.15 Å.