Materials Data on Sm23Mg4Ni7 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1727175· OSTI ID:1727175

Mg4Sm23Ni7 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 3.41–3.62 Å. In the second Mg site, Mg is bonded to three Mg and nine Sm atoms to form a mixture of corner and face-sharing MgSm9Mg3 cuboctahedra. Both Mg–Mg bond lengths are 3.14 Å. There are a spread of Mg–Sm bond distances ranging from 3.38–3.66 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, two equivalent Sm, and two equivalent Ni atoms. Both Sm–Sm bond lengths are 3.74 Å. Both Sm–Ni bond lengths are 2.85 Å. In the second Sm site, Sm is bonded in a distorted T-shaped geometry to two equivalent Sm and three Ni atoms. Both Sm–Sm bond lengths are 3.73 Å. There are two shorter (2.91 Å) and one longer (2.98 Å) Sm–Ni bond lengths. In the third Sm site, Sm is bonded in a bent 150 degrees geometry to two equivalent Mg, four Sm, and two Ni atoms. There are two shorter (3.72 Å) and two longer (3.74 Å) Sm–Sm bond lengths. There are one shorter (2.84 Å) and one longer (2.86 Å) Sm–Ni bond lengths. In the fourth Sm site, Sm is bonded in a 3-coordinate geometry to three Mg, two equivalent Sm, and three Ni atoms. Both Sm–Sm bond lengths are 3.55 Å. There are two shorter (2.85 Å) and one longer (2.86 Å) Sm–Ni bond lengths. In the fifth Sm site, Sm is bonded in a 3-coordinate geometry to one Mg, eleven Sm, and two equivalent Ni atoms. There are a spread of Sm–Sm bond distances ranging from 3.50–4.03 Å. Both Sm–Ni bond lengths are 3.60 Å. In the sixth Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Sm and three equivalent Ni atoms. All Sm–Ni bond lengths are 2.89 Å. In the seventh Sm site, Sm is bonded in a distorted water-like geometry to one Mg, one Sm, and four Ni atoms. There are two shorter (2.81 Å) and two longer (3.56 Å) Sm–Ni bond lengths. In the eighth Sm site, Sm is bonded in a 4-coordinate geometry to two equivalent Mg, ten Sm, and two Ni atoms. Both Sm–Sm bond lengths are 3.68 Å. There are one shorter (3.45 Å) and one longer (3.59 Å) Sm–Ni bond lengths. In the ninth Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Sm, and three equivalent Ni atoms. All Sm–Ni bond lengths are 2.84 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to nine Sm atoms. In the second Ni site, Ni is bonded in a 6-coordinate geometry to eight Sm atoms. In the third Ni site, Ni 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: 1727175
• Report Number(s): mp-1209695
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Ni-Sm
Sm23Mg4Ni7
crystal structure