Materials Data on YbSi3Pd5 by Materials Project

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

DOI:https://doi.org/10.17188/1655494· OSTI ID:1655494

YbPd5Si3 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 PdSi4 tetrahedra, edges with ten PdSi4 tetrahedra, and faces with two equivalent YbSi6 pentagonal pyramids. There are two shorter (3.07 Å) and four longer (3.12 Å) Yb–Si bond lengths. There are five inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Pd–Si bond distances ranging from 2.44–2.75 Å. In the second Pd2+ site, Pd2+ is bonded to four Si4- atoms to form PdSi4 tetrahedra that share corners with two equivalent YbSi6 pentagonal pyramids, corners with thirteen PdSi4 tetrahedra, edges with three equivalent YbSi6 pentagonal pyramids, and edges with three equivalent PdSi4 tetrahedra. There are a spread of Pd–Si bond distances ranging from 2.46–2.60 Å. In the third Pd2+ site, Pd2+ is bonded to four Si4- atoms to form distorted PdSi4 tetrahedra that share corners with two equivalent YbSi6 pentagonal pyramids, corners with eight PdSi4 tetrahedra, edges with three equivalent YbSi6 pentagonal pyramids, and edges with four PdSi4 tetrahedra. There are a spread of Pd–Si bond distances ranging from 2.43–2.61 Å. In the fourth Pd2+ site, Pd2+ is bonded to four Si4- atoms to form distorted PdSi4 tetrahedra that share corners with six equivalent YbSi6 pentagonal pyramids, corners with eight PdSi4 tetrahedra, an edgeedge with one YbSi6 pentagonal pyramid, and edges with four PdSi4 tetrahedra. There are a spread of Pd–Si bond distances ranging from 2.42–2.50 Å. In the fifth Pd2+ site, Pd2+ is bonded to four Si4- atoms to form PdSi4 tetrahedra that share corners with two equivalent YbSi6 pentagonal pyramids, corners with thirteen PdSi4 tetrahedra, edges with three equivalent YbSi6 pentagonal pyramids, and edges with three equivalent PdSi4 tetrahedra. There are a spread of Pd–Si bond distances ranging from 2.37–2.56 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 Pd2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Pd2+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Pd2+ 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: 1655494
• Report Number(s): mp-1207527
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Pd-Si-Yb
YbSi3Pd5
crystal structure