Materials Data on Y4Ga21Ni10 by Materials Project

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

DOI:https://doi.org/10.17188/1734075· OSTI ID:1734075

Y4Ni10Ga21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 2-coordinate geometry to four Ni and eleven Ga atoms. There are two shorter (3.05 Å) and two longer (3.13 Å) Y–Ni bond lengths. There are a spread of Y–Ga bond distances ranging from 2.88–3.42 Å. In the second Y site, Y is bonded in a 7-coordinate geometry to four Ni and ten Ga atoms. There are two shorter (3.07 Å) and two longer (3.17 Å) Y–Ni bond lengths. There are a spread of Y–Ga bond distances ranging from 2.92–3.22 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Y, one Ni, and seven Ga atoms. The Ni–Ni bond length is 2.76 Å. There are a spread of Ni–Ga bond distances ranging from 2.47–2.58 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.49–2.60 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Y, one Ni, and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.41–2.57 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Y and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.49–2.80 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Y and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.37–2.63 Å. There are eleven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent Y, three Ni, and two Ga atoms. There are one shorter (2.60 Å) and one longer (2.84 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Y, four Ni, and five Ga atoms. There are three shorter (2.88 Å) and two longer (2.92 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Y, three equivalent Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.70–3.08 Å. In the fourth Ga site, Ga is bonded in a 1-coordinate geometry to one Y, three Ni, and four Ga atoms. Both Ga–Ga bond lengths are 2.92 Å. In the fifth Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent Y, three Ni, and two Ga atoms. There are one shorter (2.69 Å) and one longer (2.87 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to three Y, three Ni, and four Ga atoms. Both Ga–Ga bond lengths are 2.92 Å. In the seventh Ga site, Ga is bonded in a 4-coordinate geometry to one Y, four Ni, and five Ga atoms. There are two shorter (2.77 Å) and one longer (2.82 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 3-coordinate geometry to one Y, four Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.94 Å. In the ninth Ga site, Ga is bonded in a 5-coordinate geometry to two Y, five Ni, and two Ga atoms. In the tenth Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Ni and eight Ga atoms. In the eleventh Ga site, Ga is bonded in a 12-coordinate geometry to three Y, four Ni, and five 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: 1734075
• Report Number(s): mp-1201076
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ga-Ni-Y
Y4Ga21Ni10
crystal structure