Materials Data on CoPd by Materials Project

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

DOI:https://doi.org/10.17188/1743243· OSTI ID:1743243

PdCo crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Co and six equivalent Pd atoms to form distorted CoCo6Pd6 cuboctahedra that share corners with twelve CoCo6Pd6 cuboctahedra, edges with twelve CoCo6Pd6 cuboctahedra, edges with twelve equivalent PdCo6Pd6 cuboctahedra, faces with six equivalent CoCo6Pd6 cuboctahedra, and faces with twelve equivalent PdCo6Pd6 cuboctahedra. All Co–Co bond lengths are 2.69 Å. All Co–Pd bond lengths are 2.65 Å. In the second Co site, Co is bonded to six equivalent Co and six Pd atoms to form distorted CoCo6Pd6 cuboctahedra that share corners with five equivalent PdCo6Pd10 cuboctahedra, corners with twelve CoCo6Pd6 cuboctahedra, edges with ten PdCo6Pd6 cuboctahedra, edges with twelve CoCo6Pd6 cuboctahedra, faces with six equivalent CoCo6Pd6 cuboctahedra, and faces with fifteen PdCo6Pd6 cuboctahedra. All Co–Co bond lengths are 2.69 Å. All Co–Pd bond lengths are 2.65 Å. In the third Co site, Co is bonded to six equivalent Co and six Pd atoms to form distorted CoCo6Pd6 cuboctahedra that share corners with five equivalent PdCo6Pd10 cuboctahedra, corners with twelve CoCo6Pd6 cuboctahedra, edges with ten PdCo6Pd6 cuboctahedra, edges with twelve CoCo6Pd6 cuboctahedra, faces with six equivalent CoCo6Pd6 cuboctahedra, and faces with fifteen PdCo6Pd6 cuboctahedra. All Co–Co bond lengths are 2.69 Å. All Co–Pd bond lengths are 2.65 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to six Co and six equivalent Pd atoms to form distorted PdCo6Pd6 cuboctahedra that share corners with twelve PdCo6Pd6 cuboctahedra, edges with twelve CoCo6Pd6 cuboctahedra, edges with twelve PdCo6Pd6 cuboctahedra, faces with six equivalent PdCo6Pd6 cuboctahedra, and faces with twelve CoCo6Pd6 cuboctahedra. All Pd–Pd bond lengths are 2.69 Å. In the second Pd site, Pd is bonded to six Co and ten equivalent Pd atoms to form distorted PdCo6Pd10 cuboctahedra that share corners with ten CoCo6Pd6 cuboctahedra, corners with twelve PdCo6Pd6 cuboctahedra, edges with eight CoCo6Pd6 cuboctahedra, edges with sixteen PdCo6Pd6 cuboctahedra, faces with sixteen equivalent PdCo6Pd10 cuboctahedra, and faces with eighteen CoCo6Pd6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.69–5.38 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: 1743243
• Report Number(s): mp-1226001
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Pd
CoPd
crystal structure