Materials Data on Zr5AlSb3 by Materials Project

Dataset · Sun May 03 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1741737· OSTI ID:1741737

The Materials Project

Zr5AlSb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to two equivalent Al and five equivalent Sb atoms to form a mixture of distorted corner, edge, and face-sharing ZrAl2Sb5 pentagonal bipyramids. Both Zr–Al bond lengths are 2.78 Å. There are a spread of Zr–Sb bond distances ranging from 2.98–3.11 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Sb atoms. All Zr–Sb bond lengths are 3.07 Å. Al is bonded to six equivalent Zr atoms to form distorted face-sharing AlZr6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Contributing Organization: MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231; EDCBEE
• OSTI ID: 1741737
• Report Number(s): mp-1106245
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
Zr5AlSb3
Al-Sb-Zr