Materials Data on Zr5Sb3P by Materials Project

Abstract

Zr5Sb3P crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr+2.40+ sites. In the first Zr+2.40+ site, Zr+2.40+ is bonded to six equivalent Sb3- atoms to form distorted ZrSb6 octahedra that share corners with six equivalent ZrSb6 octahedra, corners with twelve equivalent ZrSb5P2 pentagonal bipyramids, edges with three equivalent ZrSb6 octahedra, faces with two equivalent ZrSb6 octahedra, and faces with six equivalent ZrSb5P2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. All Zr–Sb bond lengths are 3.02 Å. In the second Zr+2.40+ site, Zr+2.40+ is bonded to five equivalent Sb3- and two equivalent P3- atoms to form distorted ZrSb5P2 pentagonal bipyramids that share corners with eight equivalent ZrSb6 octahedra, corners with eight equivalent ZrSb5P2 pentagonal bipyramids, edges with two equivalent ZrSb5P2 pentagonal bipyramids, faces with four equivalent ZrSb6 octahedra, and faces with six equivalent ZrSb5P2 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Zr–Sb bond distances ranging from 2.99–3.29 Å. Both Zr–P bond lengths are 2.61 Å. Sb3- is bonded in a 9-coordinate geometry to nine Zr+2.40+ atoms. P3- is bonded to six equivalent Zr+2.40+ atoms to form face-sharing PZr6 octahedra.