Materials Data on ZrSn by Materials Project

Dataset · Mon May 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1754327· OSTI ID:1754327

ZrSn crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to one Zr and five Sn atoms. The Zr–Zr bond length is 3.20 Å. There are a spread of Zr–Sn bond distances ranging from 3.01–3.35 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to three Zr and nine Sn atoms. Both Zr–Zr bond lengths are 3.23 Å. There are a spread of Zr–Sn bond distances ranging from 3.04–3.30 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Zr–Sn bond distances ranging from 2.98–3.31 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to eight Zr and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.35 Å. In the second Sn site, Sn is bonded in a 11-coordinate geometry to five Zr and six Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.99–3.26 Å. In the third Sn site, Sn is bonded in a 7-coordinate geometry to seven Zr and two equivalent Sn 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: 1754327
• Report Number(s): mp-1094269
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Sn-Zr
ZrSn
crystal structure