Materials Data on CoIr by Materials Project

Dataset · Mon May 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1754633· OSTI ID:1754633

IrCo crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent Ir and six Co atoms to form distorted IrCo6Ir6 cuboctahedra that share corners with twelve IrCo6Ir6 cuboctahedra, edges with twelve IrCo6Ir6 cuboctahedra, edges with twelve CoCo6Ir6 cuboctahedra, faces with six equivalent IrCo6Ir6 cuboctahedra, and faces with twelve CoCo6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.65 Å. All Ir–Co bond lengths are 2.58 Å. In the second Ir site, Ir is bonded to ten equivalent Ir and six Co atoms to form distorted IrCo6Ir10 cuboctahedra that share corners with ten CoCo6Ir6 cuboctahedra, corners with twelve IrCo6Ir6 cuboctahedra, edges with eight CoCo6Ir6 cuboctahedra, edges with sixteen IrCo6Ir6 cuboctahedra, faces with sixteen equivalent IrCo6Ir10 cuboctahedra, and faces with eighteen CoCo6Ir6 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.65–5.30 Å. All Ir–Co bond lengths are 2.58 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Ir and six equivalent Co atoms to form distorted CoCo6Ir6 cuboctahedra that share corners with twelve CoCo6Ir6 cuboctahedra, edges with twelve equivalent IrCo6Ir6 cuboctahedra, edges with twelve CoCo6Ir6 cuboctahedra, faces with six equivalent CoCo6Ir6 cuboctahedra, and faces with twelve equivalent IrCo6Ir6 cuboctahedra. All Co–Co bond lengths are 2.65 Å. In the second Co site, Co is bonded to six Ir and six equivalent Co atoms to form distorted CoCo6Ir6 cuboctahedra that share corners with five equivalent IrCo6Ir10 cuboctahedra, corners with twelve CoCo6Ir6 cuboctahedra, edges with ten IrCo6Ir6 cuboctahedra, edges with twelve CoCo6Ir6 cuboctahedra, faces with six equivalent CoCo6Ir6 cuboctahedra, and faces with fifteen IrCo6Ir6 cuboctahedra. All Co–Ir bond lengths are 2.58 Å. All Co–Co bond lengths are 2.65 Å. In the third Co site, Co is bonded to six Ir and six equivalent Co atoms to form distorted CoCo6Ir6 cuboctahedra that share corners with five equivalent IrCo6Ir10 cuboctahedra, corners with twelve CoCo6Ir6 cuboctahedra, edges with ten IrCo6Ir6 cuboctahedra, edges with twelve CoCo6Ir6 cuboctahedra, faces with six equivalent CoCo6Ir6 cuboctahedra, and faces with fifteen IrCo6Ir6 cuboctahedra. All Co–Co bond lengths are 2.65 Å.

• 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: 1754633
• Report Number(s): mp-1226027
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Ir
CoIr
crystal structure