Materials Data on Zr5Sn4 by Materials Project

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

DOI:https://doi.org/10.17188/1266870· OSTI ID:1266870

The Materials Project

Zr5Sn4 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 Sn atoms. All Zr–Sn bond lengths are 3.13 Å. In the second Zr site, Zr is bonded to seven Sn atoms to form a mixture of distorted corner, edge, and face-sharing ZrSn7 pentagonal bipyramids. There are a spread of Zr–Sn bond distances ranging from 2.90–3.13 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six equivalent Zr atoms to form distorted face-sharing SnZr6 octahedra. In the second Sn site, Sn 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: 1266870
• Report Number(s): mp-543001
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
Zr5Sn4
Sn-Zr