Materials Data on Sm23Mg4Rh7 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1664867· OSTI ID:1664867

Mg4Sm23Rh7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and nine Sm atoms to form face-sharing MgSm9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. There are a spread of Mg–Sm bond distances ranging from 3.41–3.65 Å. In the second Mg site, Mg is bonded to three Mg and nine Sm atoms to form a mixture of face and corner-sharing MgSm9Mg3 cuboctahedra. Both Mg–Mg bond lengths are 3.16 Å. There are a spread of Mg–Sm bond distances ranging from 3.39–3.67 Å. There are nine inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two Mg and two equivalent Rh atoms. Both Sm–Rh bond lengths are 2.86 Å. In the second Sm site, Sm is bonded in a distorted T-shaped geometry to three Rh atoms. There are two shorter (2.92 Å) and one longer (2.99 Å) Sm–Rh bond lengths. In the third Sm site, Sm is bonded in a bent 150 degrees geometry to two equivalent Mg and two Rh atoms. There are one shorter (2.82 Å) and one longer (2.87 Å) Sm–Rh bond lengths. In the fourth Sm site, Sm is bonded in a 3-coordinate geometry to three Mg and three Rh atoms. All Sm–Rh bond lengths are 2.87 Å. In the fifth Sm site, Sm is bonded in a 3-coordinate geometry to one Mg and two equivalent Rh atoms. Both Sm–Rh bond lengths are 3.60 Å. In the sixth Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All Sm–Rh bond lengths are 2.90 Å. In the seventh Sm site, Sm is bonded in a distorted water-like geometry to one Mg and four Rh atoms. There are two shorter (2.84 Å) and two longer (3.56 Å) Sm–Rh bond lengths. In the eighth Sm site, Sm is bonded in a 4-coordinate geometry to two equivalent Mg and two Rh atoms. There are one shorter (3.47 Å) and one longer (3.60 Å) Sm–Rh bond lengths. In the ninth Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Rh atoms. All Sm–Rh bond lengths are 2.86 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to nine Sm atoms. In the second Rh site, Rh is bonded in a 6-coordinate geometry to eight Sm atoms. In the third Rh site, Rh is bonded in a 6-coordinate geometry to nine Sm 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: 1664867
• Report Number(s): mp-1209545
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Rh-Sm
Sm23Mg4Rh7
crystal structure