Materials Data on Sm3Si3Ni by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1691128· OSTI ID:1691128

Sm3NiSi3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Sm–Si bond distances ranging from 3.01–3.20 Å. In the second Sm3+ site, Sm3+ is bonded to five Si4- atoms to form a mixture of distorted edge and corner-sharing SmSi5 trigonal bipyramids. There are four shorter (3.02 Å) and one longer (3.16 Å) Sm–Si bond lengths. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Sm–Si bond distances ranging from 3.10–3.30 Å. Ni3+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.25 Å) and two longer (2.34 Å) Ni–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Sm3+ and two equivalent Ni3+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Sm3+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.47 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six Sm3+, one Ni3+, and two equivalent Si4- 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: 1691128
• Report Number(s): mp-1219191
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ni-Si-Sm
Sm3Si3Ni
crystal structure