Materials Data on Zr5SiSb3 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1266740· OSTI ID:1266740

Zr5SiSb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr+2.60+ sites. In the first Zr+2.60+ site, Zr+2.60+ is bonded to two equivalent Si4- and five equivalent Sb3- atoms to form distorted ZrSi2Sb5 pentagonal bipyramids that share corners with eight equivalent ZrSb6 octahedra, corners with eight equivalent ZrSi2Sb5 pentagonal bipyramids, edges with two equivalent ZrSi2Sb5 pentagonal bipyramids, faces with four equivalent ZrSb6 octahedra, and faces with six equivalent ZrSi2Sb5 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–56°. Both Zr–Si bond lengths are 2.69 Å. There are a spread of Zr–Sb bond distances ranging from 2.99–3.15 Å. In the second Zr+2.60+ site, Zr+2.60+ is bonded to six equivalent Sb3- atoms to form distorted ZrSb6 octahedra that share corners with six equivalent ZrSb6 octahedra, corners with twelve equivalent ZrSi2Sb5 pentagonal bipyramids, edges with three equivalent ZrSb6 octahedra, faces with two equivalent ZrSb6 octahedra, and faces with six equivalent ZrSi2Sb5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. All Zr–Sb bond lengths are 3.04 Å. Si4- is bonded to six equivalent Zr+2.60+ atoms to form face-sharing SiZr6 octahedra. Sb3- is bonded in a 9-coordinate geometry to nine Zr+2.60+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1266740
• Report Number(s): mp-542816
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Sb-Si-Zr
Zr5SiSb3
crystal structure