Materials Data on LuNiSn2 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1302027· OSTI ID:1302027

LuNiSn2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 1-coordinate geometry to four Ni and nine Sn atoms. There are two shorter (3.06 Å) and two longer (3.18 Å) Lu–Ni bond lengths. There are a spread of Lu–Sn bond distances ranging from 3.11–3.58 Å. In the second Lu site, Lu is bonded in a 11-coordinate geometry to three Ni and nine Sn atoms. There are two shorter (3.01 Å) and one longer (3.48 Å) Lu–Ni bond lengths. There are a spread of Lu–Sn bond distances ranging from 3.10–3.49 Å. In the third Lu site, Lu is bonded in a 8-coordinate geometry to six Ni and eight Sn atoms. There are a spread of Lu–Ni bond distances ranging from 3.28–3.47 Å. There are a spread of Lu–Sn bond distances ranging from 3.08–3.17 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to three Lu and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.49–2.82 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to five Lu and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.55–2.67 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to five Lu and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.54–2.73 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Lu, three Ni, and one Sn atom. The Sn–Sn bond length is 2.99 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to four Lu and one Ni atom. In the third Sn site, Sn is bonded in a 8-coordinate geometry to four Lu, three equivalent Ni, and one Sn atom. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to six Lu and three Ni atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to four Lu and two Ni atoms. In the sixth Sn site, Sn is bonded in a 4-coordinate geometry to four Lu and three Ni 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: 1302027
• Report Number(s): mp-7736
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Lu-Ni-Sn
LuNiSn2
crystal structure