Materials Data on Zr5Sb3S by Materials Project
Zr5Sb3S crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr+2.20+ sites. In the first Zr+2.20+ site, Zr+2.20+ is bonded to six equivalent Sb3- atoms to form a mixture of distorted edge, corner, and face-sharing ZrSb6 octahedra. The corner-sharing octahedral tilt angles are 33°. All Zr–Sb bond lengths are 3.01 Å. In the second Zr+2.20+ site, Zr+2.20+ is bonded in a 7-coordinate geometry to five equivalent Sb3- and two equivalent S2- atoms. There are a spread of Zr–Sb bond distances ranging from 2.96–3.32 Å. Both Zr–S bond lengths are 2.61 Å. Sb3- is bonded in a 9-coordinate geometry to nine Zr+2.20+ atoms. S2- is bonded to six equivalent Zr+2.20+ atoms to form face-sharing SZr6 octahedra.