Materials Data on LaCeNi10 by Materials Project

Dataset · Fri Jun 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1701689· OSTI ID:1701689

CeLaNi10 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.77–3.16 Å. La is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of La–Ni bond distances ranging from 2.87–3.19 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to one Ce, two equivalent La, and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.43–2.83 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Ce, one La, and nine Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.41–2.74 Å. In the third Ni site, Ni is bonded to four equivalent La and eight Ni atoms to form NiLa4Ni8 cuboctahedra that share corners with sixteen NiLa2Ce2Ni8 cuboctahedra, edges with ten NiLa2Ce2Ni8 cuboctahedra, and faces with ten NiLa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. In the fourth Ni site, Ni is bonded to four equivalent Ce and eight Ni atoms to form NiCe4Ni8 cuboctahedra that share corners with sixteen NiLa2Ce2Ni8 cuboctahedra, edges with ten NiLa2Ce2Ni8 cuboctahedra, and faces with ten NiCe4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.43 Å. In the fifth Ni site, Ni is bonded to two equivalent Ce, two equivalent La, and eight Ni atoms to form NiLa2Ce2Ni8 cuboctahedra that share corners with sixteen NiLa4Ni8 cuboctahedra, edges with ten NiLa2Ce2Ni8 cuboctahedra, and faces with ten NiLa4Ni8 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.49 Å) Ni–Ni bond lengths.

• 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: 1701689
• Report Number(s): mp-1223428
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-La-Ni
LaCeNi10
crystal structure