Materials Data on Zr5Sb3 by Materials Project

Dataset · Tue Jul 21 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1262736· OSTI ID:1262736

Zr5Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded to five Sb atoms to form distorted ZrSb5 square pyramids that share corners with four equivalent ZrSb6 octahedra, edges with two equivalent ZrSb5 square pyramids, and faces with two equivalent ZrSb6 octahedra. The corner-sharing octahedra tilt angles range from 36–47°. There are a spread of Zr–Sb bond distances ranging from 2.94–3.00 Å. In the second Zr site, Zr is bonded to six Sb atoms to form distorted ZrSb6 octahedra that share corners with six equivalent ZrSb6 octahedra, corners with four equivalent ZrSb5 square pyramids, and faces with two equivalent ZrSb5 square pyramids. The corner-sharing octahedra tilt angles range from 30–47°. There are a spread of Zr–Sb bond distances ranging from 2.90–3.15 Å. In the third Zr site, Zr is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.84–3.16 Å. In the fourth Zr site, Zr is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.86–3.16 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to eight Zr atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to nine Zr 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: 1262736
• Report Number(s): mp-505759
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Sb-Zr
Zr5Sb3
crystal structure