Materials Data on La2Rh7 by Materials Project

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

DOI:https://doi.org/10.17188/1741727· OSTI ID:1741727

La2Rh7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to eighteen Rh atoms. There are a spread of La–Rh bond distances ranging from 3.09–3.57 Å. In the second La site, La is bonded in a 6-coordinate geometry to eighteen Rh atoms. There are a spread of La–Rh bond distances ranging from 3.09–3.57 Å. In the third La site, La is bonded in a 12-coordinate geometry to twelve Rh atoms. There are a spread of La–Rh bond distances ranging from 3.05–3.44 Å. In the fourth La site, La is bonded in a 6-coordinate geometry to eighteen Rh atoms. There are a spread of La–Rh bond distances ranging from 3.09–3.57 Å. In the fifth La site, La is bonded in a 6-coordinate geometry to eighteen Rh atoms. There are a spread of La–Rh bond distances ranging from 3.09–3.57 Å. There are eight inequivalent Rh sites. In the first Rh site, Rh is bonded to six equivalent La and six equivalent Rh atoms to form RhLa6Rh6 cuboctahedra that share corners with twelve equivalent RhLa5Rh7 cuboctahedra, edges with six equivalent RhLa6Rh6 cuboctahedra, and faces with eighteen equivalent RhLa5Rh7 cuboctahedra. All Rh–Rh bond lengths are 2.75 Å. In the second Rh site, Rh is bonded in a 3-coordinate geometry to three equivalent La and nine Rh atoms. There are a spread of Rh–Rh bond distances ranging from 2.65–3.08 Å. In the third Rh site, Rh is bonded to four La and eight Rh atoms to form RhLa4Rh8 cuboctahedra that share corners with sixteen RhLa5Rh7 cuboctahedra, edges with ten RhLa5Rh7 cuboctahedra, and faces with ten RhLa4Rh8 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.67–2.70 Å. In the fourth Rh site, Rh is bonded in a 3-coordinate geometry to three equivalent La and nine Rh atoms. There are three shorter (2.67 Å) and three longer (2.69 Å) Rh–Rh bond lengths. In the fifth Rh site, Rh is bonded to four La and eight Rh atoms to form RhLa4Rh8 cuboctahedra that share corners with sixteen RhLa5Rh7 cuboctahedra, edges with ten RhLa5Rh7 cuboctahedra, and faces with ten RhLa4Rh8 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.67–2.70 Å. In the sixth Rh site, Rh is bonded to four equivalent La and eight Rh atoms to form a mixture of edge, face, and corner-sharing RhLa4Rh8 cuboctahedra. All Rh–Rh bond lengths are 2.67 Å. In the seventh Rh site, Rh is bonded to four equivalent La and eight Rh atoms to form a mixture of edge, face, and corner-sharing RhLa4Rh8 cuboctahedra. Both Rh–Rh bond lengths are 2.69 Å. In the eighth Rh site, Rh is bonded to five La and seven Rh atoms to form distorted RhLa5Rh7 cuboctahedra that share corners with seventeen RhLa6Rh6 cuboctahedra, edges with eight RhLa4Rh8 cuboctahedra, and faces with fourteen RhLa6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.67 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: 1741727
• Report Number(s): mp-1190346
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
La-Rh
La2Rh7
crystal structure