Materials Data on Y3Ga8Ag3 by Materials Project

Dataset · Wed Jul 18 04:00:00 EDT 2018

DOI:https://doi.org/10.17188/1689356· OSTI ID:1689356

Y3Ag3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to twelve Ga atoms to form distorted YGa12 cuboctahedra that share edges with two equivalent AgY4Ga4Ag4 cuboctahedra and faces with two equivalent YGa12 cuboctahedra. There are eight shorter (3.25 Å) and four longer (3.27 Å) Y–Ga bond lengths. In the second Y site, Y is bonded in a 10-coordinate geometry to four Ag and ten Ga atoms. There are two shorter (3.18 Å) and two longer (3.39 Å) Y–Ag bond lengths. There are a spread of Y–Ga bond distances ranging from 3.11–3.38 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 12-coordinate geometry to two equivalent Y, two equivalent Ag, and six Ga atoms. Both Ag–Ag bond lengths are 2.85 Å. There are two shorter (2.68 Å) and four longer (2.87 Å) Ag–Ga bond lengths. In the second Ag site, Ag is bonded to four equivalent Y, four equivalent Ag, and four equivalent Ga atoms to form AgY4Ga4Ag4 cuboctahedra that share edges with two equivalent YGa12 cuboctahedra and faces with two equivalent AgY4Ga4Ag4 cuboctahedra. All Ag–Ga bond lengths are 2.81 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four Y, one Ag, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.52–2.72 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to four Y, three Ag, and three equivalent Ga 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: 1689356
• Report Number(s): mp-1104155
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-Ga-Y
Y3Ga8Ag3
crystal structure