Materials Data on YIr3 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1747482· OSTI ID:1747482

Ir3Y crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to twelve Ir atoms. There are a spread of Y–Ir bond distances ranging from 3.06–3.31 Å. In the second Y site, Y is bonded in a distorted hexagonal planar geometry to eighteen Ir atoms. There are six shorter (3.08 Å) and twelve longer (3.43 Å) Y–Ir bond lengths. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to five Y and seven Ir atoms to form a mixture of distorted corner, edge, and face-sharing IrY5Ir7 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.63–2.70 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Ir atoms. In the third Ir site, Ir is bonded to six equivalent Y and six equivalent Ir atoms to form IrY6Ir6 cuboctahedra that share corners with twelve equivalent IrY5Ir7 cuboctahedra, edges with six equivalent IrY6Ir6 cuboctahedra, and faces with eighteen equivalent IrY5Ir7 cuboctahedra.

• 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: 1747482
• Report Number(s): mp-1095497
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ir-Y
YIr3
crystal structure