Materials Data on Sm2In8Co by Materials Project

Dataset · Wed Jul 18 04:00:00 EDT 2018

DOI:https://doi.org/10.17188/1721954· OSTI ID:1721954

Sm2CoIn8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm is bonded to twelve In atoms to form SmIn12 cuboctahedra that share corners with eight equivalent SmIn12 cuboctahedra, edges with twelve InSm4In8 cuboctahedra, faces with five equivalent SmIn12 cuboctahedra, and faces with eight InSm4In8 cuboctahedra. There are a spread of Sm–In bond distances ranging from 3.26–3.31 Å. Co is bonded in a body-centered cubic geometry to eight In atoms. All Co–In bond lengths are 2.73 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven In atoms. There are a spread of In–In bond distances ranging from 2.86–3.29 Å. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven In atoms. There are one shorter (2.86 Å) and two longer (3.23 Å) In–In bond lengths. In the third In site, In is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven In atoms. Both In–Sm bond lengths are 3.26 Å. There are two shorter (3.23 Å) and four longer (3.29 Å) In–In bond lengths. In the fourth In site, In is bonded to four equivalent Sm and eight In atoms to form distorted InSm4In8 cuboctahedra that share corners with four equivalent InSm4In8 cuboctahedra, edges with eight equivalent SmIn12 cuboctahedra, edges with eight equivalent InSm4In8 cuboctahedra, faces with four equivalent SmIn12 cuboctahedra, and faces with twelve InSm4In8 cuboctahedra. There are four shorter (3.29 Å) and four longer (3.35 Å) In–In bond lengths. In the fifth In site, In is bonded to four equivalent Sm and eight In atoms to form distorted InSm4In8 cuboctahedra that share corners with eight equivalent InSm4In8 cuboctahedra, edges with four equivalent SmIn12 cuboctahedra, edges with eight equivalent InSm4In8 cuboctahedra, faces with four equivalent SmIn12 cuboctahedra, and faces with nine InSm4In8 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: 1721954
• Report Number(s): mp-1102596
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-In-Sm
Sm2In8Co
crystal structure