Materials Data on LaNiSb3 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1275147· OSTI ID:1275147

LaNiSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of La–Sb bond distances ranging from 3.25–3.39 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of La–Sb bond distances ranging from 3.26–3.52 Å. Ni2+ is bonded to six Sb+1.67- atoms to form a mixture of corner, edge, and face-sharing NiSb6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Ni–Sb bond distances ranging from 2.59–2.71 Å. There are five inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four La3+, two equivalent Ni2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.12 Å. In the second Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four La3+ and four equivalent Sb+1.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.04–3.16 Å. In the third Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one La3+ and four equivalent Ni2+ atoms. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Ni2+ atoms. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to one La3+, four equivalent Ni2+, and one Sb+1.67- 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: 1275147
• Report Number(s): mp-569538
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
La-Ni-Sb
LaNiSb3
crystal structure