Materials Data on Sm2Si3Ge by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1691302· OSTI ID:1691302

Sm2GeSi3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to four equivalent Ge and eight Si atoms to form a mixture of edge and face-sharing SmSi8Ge4 cuboctahedra. All Sm–Ge bond lengths are 3.14 Å. There are a spread of Sm–Si bond distances ranging from 3.14–3.40 Å. In the second Sm site, Sm is bonded to two equivalent Ge and ten Si atoms to form a mixture of edge and face-sharing SmSi10Ge2 cuboctahedra. Both Sm–Ge bond lengths are 3.31 Å. There are a spread of Sm–Si bond distances ranging from 3.09–3.17 Å. Ge is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are two shorter (2.48 Å) and one longer (2.57 Å) Ge–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Sm, one Ge, and two equivalent Si atoms. Both Si–Si bond lengths are 2.37 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Sm and three Si atoms. The Si–Si bond length is 2.41 Å. In the third Si site, Si is bonded in a 2-coordinate geometry to six Sm, two equivalent Ge, and one Si atom.

• 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: 1691302
• Report Number(s): mp-1219185
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ge-Si-Sm
Sm2Si3Ge
crystal structure