Materials Data on ZrSn by Materials Project

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

DOI:https://doi.org/10.17188/1743152· OSTI ID:1743152

ZrSn crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to one Zr and six Sn atoms. The Zr–Zr bond length is 3.30 Å. There are a spread of Zr–Sn bond distances ranging from 3.00–3.24 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to five Zr and seven Sn atoms. There are two shorter (3.11 Å) and two longer (3.14 Å) Zr–Zr bond lengths. There are a spread of Zr–Sn bond distances ranging from 3.07–3.43 Å. In the third Zr site, Zr is bonded in a 5-coordinate geometry to two equivalent Zr and five Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.01–3.07 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four Zr and seven Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.23–3.42 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven Zr and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 7-coordinate geometry to seven Zr and three 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: 1743152
• Report Number(s): mp-1094289
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Sn-Zr
ZrSn
crystal structure