Materials Data on Tb3Si3Ni by Materials Project

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

DOI:https://doi.org/10.17188/1700704· OSTI ID:1700704

Tb3NiSi3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Tb+3.33+ sites. In the first Tb+3.33+ site, Tb+3.33+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Tb–Si bond distances ranging from 2.95–3.10 Å. In the second Tb+3.33+ site, Tb+3.33+ is bonded to five Si4- atoms to form a mixture of distorted corner and edge-sharing TbSi5 trigonal bipyramids. There are four shorter (2.96 Å) and one longer (3.05 Å) Tb–Si bond lengths. In the third Tb+3.33+ site, Tb+3.33+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Tb–Si bond distances ranging from 3.05–3.26 Å. Ni2+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.22 Å) and two longer (2.32 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 Tb+3.33+ and two equivalent Ni2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Tb+3.33+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.46 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six Tb+3.33+, one Ni2+, 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: 1700704
• Report Number(s): mp-1217636
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ni-Si-Tb
Tb3Si3Ni
crystal structure