Materials Data on LaNi3Rh2 by Materials Project

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

DOI:https://doi.org/10.17188/1715630· OSTI ID:1715630

LaRh2Ni3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to eight equivalent Rh and ten Ni atoms. All La–Rh bond lengths are 3.27 Å. There are a spread of La–Ni bond distances ranging from 3.00–3.35 Å. Rh is bonded to four equivalent La, two equivalent Rh, and six Ni atoms to form distorted RhLa4Ni6Rh2 cuboctahedra that share corners with four equivalent NiLa4Ni4Rh4 cuboctahedra, corners with twelve equivalent RhLa4Ni6Rh2 cuboctahedra, edges with four equivalent NiLa4Ni4Rh4 cuboctahedra, edges with six equivalent RhLa4Ni6Rh2 cuboctahedra, faces with four equivalent NiLa4Ni4Rh4 cuboctahedra, and faces with six equivalent RhLa4Ni6Rh2 cuboctahedra. Both Rh–Rh bond lengths are 2.66 Å. All Rh–Ni bond lengths are 2.56 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La, four equivalent Rh, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to four equivalent La, four equivalent Rh, and four equivalent Ni atoms to form distorted NiLa4Ni4Rh4 cuboctahedra that share corners with eight equivalent RhLa4Ni6Rh2 cuboctahedra, corners with eight equivalent NiLa4Ni4Rh4 cuboctahedra, edges with two equivalent NiLa4Ni4Rh4 cuboctahedra, edges with eight equivalent RhLa4Ni6Rh2 cuboctahedra, faces with two equivalent NiLa4Ni4Rh4 cuboctahedra, and faces with eight equivalent RhLa4Ni6Rh2 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: 1715630
• Report Number(s): mp-1222896
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
La-Ni-Rh
LaNi3Rh2
crystal structure