Materials Data on Sm2Mn2Ga2Fe13C by Materials Project

Dataset · Thu Jun 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1697917· OSTI ID:1697917

Sm2Mn2Fe13Ga2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted single-bond geometry to eleven Fe, one Ga, and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.01–3.31 Å. The Sm–Ga bond length is 3.05 Å. The Sm–C bond length is 2.55 Å. Mn is bonded in a distorted q6 geometry to eight Fe and two equivalent Ga atoms. There are a spread of Mn–Fe bond distances ranging from 2.44–2.48 Å. Both Mn–Ga bond lengths are 2.60 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted single-bond geometry to two equivalent Mn, four Fe, one Ga, and one C atom. There are two shorter (2.52 Å) and two longer (2.58 Å) Fe–Fe bond lengths. The Fe–Ga bond length is 2.62 Å. The Fe–C bond length is 1.92 Å. In the second Fe site, Fe is bonded to three equivalent Sm, one Mn, seven Fe, and one Ga atom to form distorted FeSm3MnGaFe7 cuboctahedra that share corners with eight FeSm3MnGaFe7 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four FeSm3MnGaFe7 cuboctahedra, faces with five FeSm3MnGaFe7 cuboctahedra, and a faceface with one CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–71°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.66 Å. The Fe–Ga bond length is 2.63 Å. In the third Fe site, Fe is bonded in a distorted single-bond geometry to two equivalent Mn, four Fe, two equivalent Ga, and one C atom. Both Fe–Fe bond lengths are 2.48 Å. Both Fe–Ga bond lengths are 2.77 Å. The Fe–C bond length is 1.83 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, one Mn, seven Fe, and two equivalent Ga atoms. There are one shorter (2.46 Å) and one longer (2.51 Å) Fe–Fe bond lengths. There are one shorter (2.81 Å) and one longer (2.82 Å) Fe–Ga bond lengths. In the fifth Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Ga atoms to form FeSm2Ga2Fe8 cuboctahedra that share corners with four equivalent FeSm3MnGaFe7 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four equivalent FeSm3MnGaFe7 cuboctahedra, and faces with four equivalent FeSm3MnGaFe7 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. Both Fe–Ga bond lengths are 2.61 Å. Ga is bonded in a 2-coordinate geometry to one Sm, two equivalent Mn, ten Fe, and one Ga atom. The Ga–Ga bond length is 2.58 Å. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm2Ga2Fe8 cuboctahedra and faces with four equivalent FeSm3MnGaFe7 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: 1697917
• Report Number(s): mp-1219405
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Fe-Ga-Mn-Sm
Sm2Mn2Ga2Fe13C
crystal structure