Materials Data on Er2(Ga3Ir)3 by Materials Project

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

DOI:https://doi.org/10.17188/1749491· OSTI ID:1749491

Er2(IrGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Er–Ga bond distances ranging from 3.00–3.15 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.57–2.66 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.56–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Ir, and six Ga atoms. There are four shorter (2.74 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Er, three Ir, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.77–2.94 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Er, three Ir, and five Ga atoms. There are two shorter (2.80 Å) and one longer (2.81 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Ir, and six Ga atoms. The Ga–Ga bond length is 2.73 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: 1749491
• Report Number(s): mp-1212874
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Er-Ga-Ir
Er2(Ga3Ir)3
crystal structure