Materials Data on La3ZrSb5 by Materials Project
La3ZrSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine Sb+2.60- atoms. There are a spread of La–Sb bond distances ranging from 3.26–3.45 Å. Zr4+ is bonded to six equivalent Sb+2.60- atoms to form face-sharing ZrSb6 octahedra. All Zr–Sb bond lengths are 2.98 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six equivalent La3+ and two equivalent Sb+2.60- atoms. Both Sb–Sb bond lengths are 3.21 Å. In the second Sb+2.60- site, Sb+2.60- is bonded to five equivalent La3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge, corner, and face-sharing SbLa5Zr2 pentagonal bipyramids.