Materials Data on Er2Cu3Si by Materials Project

Dataset · Sun Jan 13 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1693187· OSTI ID:1693187

Er2Cu3Si is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to ten Cu and two equivalent Si atoms to form a mixture of face and edge-sharing ErCu10Si2 cuboctahedra. There are a spread of Er–Cu bond distances ranging from 2.97–3.05 Å. Both Er–Si bond lengths are 3.02 Å. In the second Er site, Er is bonded to eight Cu and four equivalent Si atoms to form a mixture of face and edge-sharing ErCu8Si4 cuboctahedra. There are a spread of Er–Cu bond distances ranging from 2.96–3.03 Å. All Er–Si bond lengths are 3.00 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to six Er and three Cu atoms. There are two shorter (2.44 Å) and one longer (2.46 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six Er, one Cu, and two equivalent Si atoms. Both Cu–Si bond lengths are 2.37 Å. In the third Cu site, Cu is bonded in a 9-coordinate geometry to six Er, two equivalent Cu, and one Si atom. The Cu–Si bond length is 2.40 Å. Si is bonded in a 9-coordinate geometry to six Er 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: 1693187
• Report Number(s): mp-1225061
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Er-Si
Er2Cu3Si
crystal structure