Materials Data on InRh3 by Materials Project

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

DOI:https://doi.org/10.17188/1739655· OSTI ID:1739655

Rh3In is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Rh sites. In the first Rh site, Rh is bonded to eight Rh and four equivalent In atoms to form distorted RhIn4Rh8 cuboctahedra that share corners with four equivalent InRh12 cuboctahedra, corners with fourteen RhIn4Rh8 cuboctahedra, edges with six equivalent InRh12 cuboctahedra, edges with twelve RhIn4Rh8 cuboctahedra, faces with four equivalent InRh12 cuboctahedra, and faces with sixteen RhIn4Rh8 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.76–2.90 Å. There are two shorter (2.82 Å) and two longer (2.83 Å) Rh–In bond lengths. In the second Rh site, Rh is bonded to eight Rh and four equivalent In atoms to form distorted RhIn4Rh8 cuboctahedra that share corners with four equivalent InRh12 cuboctahedra, corners with fourteen RhIn4Rh8 cuboctahedra, edges with six equivalent InRh12 cuboctahedra, edges with twelve RhIn4Rh8 cuboctahedra, faces with four equivalent InRh12 cuboctahedra, and faces with sixteen RhIn4Rh8 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.76–2.90 Å. There are two shorter (2.82 Å) and two longer (2.83 Å) Rh–In bond lengths. In the third Rh site, Rh is bonded to eight Rh and four equivalent In atoms to form distorted RhIn4Rh8 cuboctahedra that share corners with four equivalent InRh12 cuboctahedra, corners with fourteen RhIn4Rh8 cuboctahedra, edges with six equivalent InRh12 cuboctahedra, edges with twelve RhIn4Rh8 cuboctahedra, faces with four equivalent InRh12 cuboctahedra, and faces with sixteen RhIn4Rh8 cuboctahedra. Both Rh–Rh bond lengths are 2.77 Å. There are two shorter (2.82 Å) and two longer (2.83 Å) Rh–In bond lengths. In is bonded to twelve Rh atoms to form InRh12 cuboctahedra that share corners with six equivalent InRh12 cuboctahedra, corners with twelve RhIn4Rh8 cuboctahedra, edges with eighteen RhIn4Rh8 cuboctahedra, faces with eight equivalent InRh12 cuboctahedra, and faces with twelve RhIn4Rh8 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: 1739655
• Report Number(s): mp-1184791
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-Rh
InRh3
crystal structure