Materials Data on TbScSi by Materials Project

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

DOI:https://doi.org/10.17188/1700163· OSTI ID:1700163

TbScSi is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a 7-coordinate geometry to two equivalent Sc and five Si atoms. There are one shorter (3.07 Å) and one longer (3.12 Å) Tb–Sc bond lengths. There are a spread of Tb–Si bond distances ranging from 2.84–3.26 Å. In the second Tb site, Tb is bonded in a 11-coordinate geometry to six Sc and five Si atoms. There are two shorter (2.88 Å) and four longer (3.26 Å) Tb–Sc bond lengths. There are a spread of Tb–Si bond distances ranging from 2.85–3.22 Å. In the third Tb site, Tb is bonded in a 7-coordinate geometry to two equivalent Sc and five Si atoms. Both Tb–Sc bond lengths are 3.20 Å. There are a spread of Tb–Si bond distances ranging from 2.81–3.28 Å. In the fourth Tb site, Tb is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Tb–Si bond distances ranging from 2.98–3.31 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to one Tb and four Si atoms. There are a spread of Sc–Si bond distances ranging from 2.85–3.28 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to five Tb and two equivalent Si atoms. Both Sc–Si bond lengths are 3.19 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Tb, two equivalent Sc, and one Si atom. The Si–Si bond length is 2.36 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Tb and four equivalent Sc atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to five Tb and four equivalent Sc atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Tb and four equivalent Sc 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: 1700163
• Report Number(s): mp-1217534
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Sc-Si-Tb
TbScSi
crystal structure