Materials Data on CeIr3 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1690547· OSTI ID:1690547

CeIr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to twelve Ir atoms. There are a spread of Ce–Ir bond distances ranging from 3.06–3.35 Å. In the second Ce site, Ce is bonded in a distorted hexagonal planar geometry to eighteen Ir atoms. There are six shorter (3.08 Å) and twelve longer (3.45 Å) Ce–Ir bond lengths. There are four inequivalent Ir sites. In the first Ir site, Ir is bonded to five Ce and seven Ir atoms to form a mixture of distorted edge, face, and corner-sharing IrCe5Ir7 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.65–2.72 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ir atoms. All Ir–Ir bond lengths are 3.08 Å. In the third Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ir atoms. In the fourth Ir site, Ir is bonded to six equivalent Ce and six equivalent Ir atoms to form IrCe6Ir6 cuboctahedra that share corners with twelve equivalent IrCe5Ir7 cuboctahedra, edges with six equivalent IrCe6Ir6 cuboctahedra, and faces with eighteen equivalent IrCe5Ir7 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: 1690547
• Report Number(s): mp-1191930
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Ir
CeIr3
crystal structure