Materials Data on Er5(Ge5Ir2)2 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1687627· OSTI ID:1687627

Er5Ir4Ge10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to four equivalent Ir and twelve Ge atoms. All Er–Ir bond lengths are 3.22 Å. There are eight shorter (2.97 Å) and four longer (3.36 Å) Er–Ge bond lengths. In the second Er site, Er is bonded to four equivalent Ir and eight Ge atoms to form face-sharing ErGe8Ir4 cuboctahedra. All Er–Ir bond lengths are 3.12 Å. There are a spread of Er–Ge bond distances ranging from 2.93–3.08 Å. In the third Er site, Er is bonded in a 8-coordinate geometry to four equivalent Ir and ten Ge atoms. All Er–Ir bond lengths are 3.33 Å. There are a spread of Er–Ge bond distances ranging from 3.27–3.39 Å. Ir is bonded in a 10-coordinate geometry to five Er and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.47–2.57 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Er, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.44 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Er, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Er, two equivalent Ir, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.87 Å.

• 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: 1687627
• Report Number(s): mp-1203614
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Er-Ge-Ir
Er5(Ge5Ir2)2
crystal structure