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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr2SbP by Materials Project

Zr2SbP is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr3+ is bonded to three equivalent Sb3- and three equivalent P3- atoms to form a mixture of edge, face, and corner-sharing ZrSb3P3 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. All Zr–Sb bond lengths are 2.97 Å. All Zr–P bond lengths are 2.61 Å. Sb3- is bonded to six equivalent Zr3+ atoms to form distorted SbZr6 pentagonal pyramids that share corners with six equivalent PZr6 octahedra, edges with six equivalent PZr6 octahedra, and edges with six equivalent SbZr6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 10°. P3- is bonded to six equivalent Zr3+ atoms to form PZr6 octahedra that share corners with six equivalent SbZr6 pentagonal pyramids, edges with six equivalent PZr6 octahedra, and edges with six equivalent SbZr6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5Sb3P by Materials Project

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.

36 MATERIALS SCIENCE↗