Materials Data on Rh3W by Materials Project

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

DOI:https://doi.org/10.17188/1705364· OSTI ID:1705364

Rh3W crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. W is bonded to six equivalent W and six equivalent Rh atoms to form WRh6W6 cuboctahedra that share corners with six equivalent WRh6W6 cuboctahedra, corners with twelve equivalent RhRh12 cuboctahedra, edges with six equivalent WRh6W6 cuboctahedra, edges with twelve equivalent RhRh9W3 cuboctahedra, faces with six equivalent WRh6W6 cuboctahedra, and faces with fourteen RhRh12 cuboctahedra. All W–W bond lengths are 2.78 Å. All W–Rh bond lengths are 2.69 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to twelve Rh atoms to form RhRh12 cuboctahedra that share corners with six equivalent RhRh12 cuboctahedra, corners with twelve equivalent WRh6W6 cuboctahedra, edges with eighteen RhRh12 cuboctahedra, faces with two equivalent WRh6W6 cuboctahedra, and faces with eighteen RhRh12 cuboctahedra. There are six shorter (2.77 Å) and six longer (2.78 Å) Rh–Rh bond lengths. In the second Rh site, Rh is bonded to three equivalent W and nine Rh atoms to form RhRh9W3 cuboctahedra that share corners with eighteen equivalent RhRh9W3 cuboctahedra, edges with six equivalent WRh6W6 cuboctahedra, edges with twelve RhRh12 cuboctahedra, faces with six equivalent WRh6W6 cuboctahedra, and faces with fourteen RhRh12 cuboctahedra. All Rh–Rh bond lengths are 2.78 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: 1705364
• Report Number(s): mp-1219506
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Rh-W
Rh3W
crystal structure