Materials Data on YGa2Ni3 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1697084· OSTI ID:1697084

YNi3Ga2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to twelve Ni and six equivalent Ga atoms. There are six shorter (3.04 Å) and six longer (3.14 Å) Y–Ni bond lengths. All Y–Ga bond lengths are 3.14 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to six equivalent Ni and twelve Ga atoms. All Y–Ni bond lengths are 3.18 Å. There are six shorter (3.02 Å) and six longer (3.36 Å) Y–Ga bond lengths. In the third Y site, Y is bonded in a distorted hexagonal planar geometry to fifteen Ni and three equivalent Ga atoms. There are three shorter (2.88 Å) and twelve longer (3.35 Å) Y–Ni bond lengths. All Y–Ga bond lengths are 2.90 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to four Y, four Ni, and four Ga atoms. There are a spread of Ni–Ni bond distances ranging from 2.41–2.77 Å. There are two shorter (2.45 Å) and two longer (2.64 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded in a 11-coordinate geometry to three Y, four equivalent Ni, and four Ga atoms. There are two shorter (2.41 Å) and two longer (2.89 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three Y, six Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.56 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four Y, six Ni, and two 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: 1697084
• Report Number(s): mp-1216146
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ga-Ni-Y
YGa2Ni3
crystal structure