Materials Data on GdIr3 by Materials Project

Dataset · Wed Jul 18 04:00:00 EDT 2018

DOI:https://doi.org/10.17188/1710946· OSTI ID:1710946

GdIr3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 12-coordinate geometry to twelve Ir atoms. There are a spread of Gd–Ir bond distances ranging from 3.07–3.34 Å. In the second Gd site, Gd is bonded in a distorted hexagonal planar geometry to eighteen Ir atoms. There are a spread of Gd–Ir bond distances ranging from 3.08–3.44 Å. There are four inequivalent Ir sites. In the first Ir site, Ir is bonded to five Gd and seven Ir atoms to form a mixture of distorted edge, corner, and face-sharing IrGd5Ir7 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.63–2.71 Å. In the second Ir site, Ir is bonded to five Gd and seven Ir atoms to form a mixture of distorted edge, corner, and face-sharing IrGd5Ir7 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.63–2.72 Å. In the third Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Gd and six Ir atoms. In the fourth Ir site, Ir is bonded to six equivalent Gd and six Ir atoms to form IrGd6Ir6 cuboctahedra that share corners with twelve IrGd5Ir7 cuboctahedra, edges with six equivalent IrGd6Ir6 cuboctahedra, and faces with eighteen IrGd5Ir7 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: 1710946
• Report Number(s): mp-1103958
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Gd-Ir
GdIr3
crystal structure