Materials Data on Sm6Si19Rh30 by Materials Project

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

DOI:https://doi.org/10.17188/1701108· OSTI ID:1701108

Sm6Rh30Si19 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twelve Rh and six Si atoms. There are a spread of Sm–Rh bond distances ranging from 3.12–3.51 Å. There are a spread of Sm–Si bond distances ranging from 3.10–3.12 Å. In the second Sm site, Sm is bonded to six Rh and six Si atoms to form distorted SmSi6Rh6 cuboctahedra that share corners with two equivalent RhSmSi4 tetrahedra and faces with two equivalent SmSi6Rh6 cuboctahedra. There are a spread of Sm–Rh bond distances ranging from 3.11–3.13 Å. There are a spread of Sm–Si bond distances ranging from 3.10–3.12 Å. There are ten inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.44–2.49 Å. In the second Rh site, Rh is bonded in a 4-coordinate geometry to three Sm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.40–2.51 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.39–2.52 Å. In the fourth Rh site, Rh is bonded to one Sm and four Si atoms to form distorted RhSmSi4 tetrahedra that share corners with two equivalent SmSi6Rh6 cuboctahedra and corners with four equivalent RhSmSi4 tetrahedra. There are a spread of Rh–Si bond distances ranging from 2.33–2.44 Å. In the fifth Rh site, Rh is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.39–2.67 Å. In the sixth Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Sm and five Si atoms. There are a spread of Rh–Si bond distances ranging from 2.38–2.53 Å. In the seventh Rh site, Rh is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Rh–Si bond distances ranging from 2.38–2.53 Å. In the eighth Rh site, Rh is bonded in a 4-coordinate geometry to three Sm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.44–2.51 Å. In the ninth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.43–2.50 Å. In the tenth Rh site, Rh is bonded in a 4-coordinate geometry to three Sm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.44–2.50 Å. There are seven inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the third Si site, Si is bonded in a 10-coordinate geometry to two equivalent Sm and six Rh atoms. In the fourth Si site, Si is bonded in a 10-coordinate geometry to two equivalent Sm and six Rh atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the seventh Si site, Si is bonded in a 6-coordinate geometry to six Rh atoms.

• 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: 1701108
• Report Number(s): mp-1219276
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Rh-Si-Sm
Sm6Si19Rh30
crystal structure