Materials Data on YNi5Ge3 by Materials Project

Dataset · Wed Jul 22 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1197174· OSTI ID:1197174

YNi5Ge3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to eleven Ni and six Ge atoms. There are a spread of Y–Ni bond distances ranging from 3.05–3.34 Å. There are four shorter (2.98 Å) and two longer (2.99 Å) Y–Ge bond lengths. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 5-coordinate geometry to one Y, three Ni, and five Ge atoms. There are one shorter (2.59 Å) and two longer (2.80 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.38–2.55 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to one Y, five Ni, and four Ge atoms. There are two shorter (2.56 Å) and two longer (2.58 Å) Ni–Ni bond lengths. There are one shorter (2.34 Å) and three longer (2.39 Å) Ni–Ge bond lengths. In the third Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent Y, two equivalent Ni, and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.37–2.46 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y, five Ni, and four Ge atoms. There are one shorter (2.62 Å) and two longer (2.74 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.40–2.44 Å. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent Y, three equivalent Ni, and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.32–2.40 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Y and seven Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Y and seven Ni atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Y and seven Ni 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: 1197174
• Report Number(s): mp-21806
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ge-Ni-Y
YNi5Ge3
crystal structure