Materials Data on Y2Cu3Si by Materials Project

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

DOI:https://doi.org/10.17188/1700915· OSTI ID:1700915

Y2Cu3Si is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to ten Cu and two equivalent Si atoms to form a mixture of edge and face-sharing YCu10Si2 cuboctahedra. There are a spread of Y–Cu bond distances ranging from 3.01–3.10 Å. Both Y–Si bond lengths are 3.06 Å. In the second Y site, Y is bonded to eight Cu and four equivalent Si atoms to form a mixture of edge and face-sharing YCu8Si4 cuboctahedra. There are a spread of Y–Cu bond distances ranging from 3.00–3.09 Å. All Y–Si bond lengths are 3.04 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to six Y and three Cu atoms. There are two shorter (2.47 Å) and one longer (2.49 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six Y, one Cu, and two equivalent Si atoms. Both Cu–Si bond lengths are 2.38 Å. In the third Cu site, Cu is bonded in a 9-coordinate geometry to six Y, two equivalent Cu, and one Si atom. The Cu–Si bond length is 2.42 Å. Si is bonded in a 9-coordinate geometry to six Y and three Cu 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: 1700915
• Report Number(s): mp-1216078
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Si-Y
Y2Cu3Si
crystal structure