Materials Data on ZrSn by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1754020· OSTI ID:1754020

ZrSn crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one ZrSn sheet oriented in the (0, 0, 1) direction. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to two equivalent Sn atoms to form distorted corner-sharing ZrSn2 cuboctahedra. Both Zr–Sn bond lengths are 3.17 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to six Sn atoms. There are four shorter (3.07 Å) and two longer (3.23 Å) Zr–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to two equivalent Zr and eight Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.14–3.43 Å. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six 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: 1754020
• Report Number(s): mp-1094261
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Sn-Zr
ZrSn
crystal structure