Materials Data on YbSi3Ni5 by Materials Project

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

DOI:https://doi.org/10.17188/1720649· OSTI ID:1720649

YbNi5Si3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded to six Si4- atoms to form distorted YbSi6 pentagonal pyramids that share corners with twelve NiSi4 tetrahedra, edges with ten NiSi4 tetrahedra, and faces with two equivalent YbSi6 pentagonal pyramids. There are two shorter (2.92 Å) and four longer (2.93 Å) Yb–Si bond lengths. There are five inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four Si4- atoms to form NiSi4 tetrahedra that share corners with two equivalent YbSi6 pentagonal pyramids, corners with thirteen NiSi4 tetrahedra, edges with three equivalent YbSi6 pentagonal pyramids, and edges with three equivalent NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.26–2.35 Å. In the second Ni2+ site, Ni2+ is bonded to four Si4- atoms to form NiSi4 tetrahedra that share corners with two equivalent YbSi6 pentagonal pyramids, corners with thirteen NiSi4 tetrahedra, edges with three equivalent YbSi6 pentagonal pyramids, and edges with three equivalent NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.35–2.38 Å. In the third Ni2+ site, Ni2+ is bonded to four Si4- atoms to form NiSi4 tetrahedra that share corners with two equivalent YbSi6 pentagonal pyramids, corners with eight NiSi4 tetrahedra, edges with three equivalent YbSi6 pentagonal pyramids, and edges with four NiSi4 tetrahedra. There are one shorter (2.31 Å) and three longer (2.42 Å) Ni–Si bond lengths. In the fourth Ni2+ site, Ni2+ is bonded to four Si4- atoms to form NiSi4 tetrahedra that share corners with six equivalent YbSi6 pentagonal pyramids, corners with eight NiSi4 tetrahedra, an edgeedge with one YbSi6 pentagonal pyramid, and edges with four NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.27–2.31 Å. In the fifth Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.30–2.49 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Ni2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Ni2+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Ni2+ 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: 1720649
• Report Number(s): mp-1201820
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ni-Si-Yb
YbSi3Ni5
crystal structure