Materials Data on Y6Ga17Pd5 by Materials Project

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

DOI:https://doi.org/10.17188/1722622· OSTI ID:1722622

Y6Pd5Ga17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to twelve Ga atoms to form distorted YGa12 cuboctahedra that share an edgeedge with one GaY4Ga4Pd4 cuboctahedra and faces with two equivalent YGa12 cuboctahedra. There are a spread of Y–Ga bond distances ranging from 3.19–3.23 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to four Pd and ten Ga atoms. There are two shorter (3.10 Å) and two longer (3.26 Å) Y–Pd bond lengths. There are a spread of Y–Ga bond distances ranging from 3.09–3.52 Å. In the third Y site, Y is bonded in a 10-coordinate geometry to two equivalent Pd and twelve Ga atoms. Both Y–Pd bond lengths are 3.07 Å. There are a spread of Y–Ga bond distances ranging from 3.07–3.46 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to two equivalent Y and eight Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.62–2.79 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to two equivalent Y and six Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.55–2.72 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to four equivalent Y and four Ga atoms. There are two shorter (2.62 Å) and two longer (2.63 Å) Pd–Ga bond lengths. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Y, three Pd, and three equivalent Ga atoms. There are two shorter (2.65 Å) and one longer (2.73 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to four Y, two equivalent Pd, and four Ga atoms. There are two shorter (2.60 Å) and two longer (2.71 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Y, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–2.71 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four Y, three Pd, and three Ga atoms. There are two shorter (2.65 Å) and one longer (2.74 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to four Y, one Pd, and four Ga atoms. The Ga–Ga bond length is 2.55 Å. In the sixth Ga site, Ga is bonded in a 1-coordinate geometry to four Y, one Pd, and four Ga atoms. The Ga–Ga bond length is 2.58 Å. In the seventh Ga site, Ga is bonded in a 1-coordinate geometry to four Y, one Pd, and four Ga atoms. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to four Y, one Pd, and four Ga atoms. In the ninth Ga site, Ga is bonded to four equivalent Y, four equivalent Pd, and four Ga atoms to form distorted GaY4Ga4Pd4 cuboctahedra that share edges with two equivalent YGa12 cuboctahedra and faces with two equivalent GaY4Ga4Pd4 cuboctahedra.

• 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: 1722622
• Report Number(s): mp-1216283
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ga-Pd-Y
Y6Ga17Pd5
crystal structure