Materials Data on ErSn3 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1744662· OSTI ID:1744662

ErSn3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to twelve Sn atoms to form ErSn12 cuboctahedra that share corners with four equivalent ErSn12 cuboctahedra, corners with two equivalent SnEr4Sn square pyramids, and faces with four equivalent ErSn12 cuboctahedra. There are a spread of Er–Sn bond distances ranging from 3.13–3.44 Å. In the second Er site, Er is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Er–Sn bond distances ranging from 3.14–3.38 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Er and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.13 Å. In the second Sn site, Sn is bonded to four equivalent Er and one Sn atom to form distorted SnEr4Sn square pyramids that share corners with two equivalent ErSn12 cuboctahedra, corners with four equivalent SnEr4Sn square pyramids, and edges with four equivalent SnEr4Sn square pyramids. The Sn–Sn bond length is 3.01 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to two equivalent Er and seven Sn atoms. There are four shorter (3.13 Å) and two longer (3.34 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a rectangular see-saw-like geometry to four equivalent Er and four Sn atoms. Both Sn–Sn bond lengths are 3.33 Å. In the fifth Sn site, Sn is bonded in a 1-coordinate geometry to three Er and six Sn atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Er and four 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: 1744662
• Report Number(s): mp-1079474
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Er-Sn
ErSn3
crystal structure