Materials Data on Zr5ZnPb3 by Materials Project

Dataset · Thu Apr 30 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1284958· OSTI ID:1284958

The Materials Project

Zr5ZnPb3 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 in a 6-coordinate geometry to six equivalent Pb atoms. All Zr–Pb bond lengths are 3.13 Å. In the second Zr site, Zr is bonded to two equivalent Zn and five equivalent Pb atoms to form a mixture of distorted face, edge, and corner-sharing ZrZn2Pb5 pentagonal bipyramids. Both Zr–Zn bond lengths are 2.79 Å. There are a spread of Zr–Pb bond distances ranging from 3.01–3.15 Å. Zn is bonded to six equivalent Zr atoms to form distorted face-sharing ZnZr6 octahedra. Pb 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: 1284958
• Report Number(s): mp-696132
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
Zr5ZnPb3
Pb-Zn-Zr