Materials Data on LaNdNi10 by Materials Project

Dataset · Thu Sep 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1758270· OSTI ID:1758270

NdLaNi10 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.85–3.17 Å. La is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of La–Ni bond distances ranging from 2.86–3.19 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Nd, one La, and six Ni atoms. All Ni–Ni bond lengths are 2.44 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to one Nd, two equivalent La, and six Ni atoms. All Ni–Ni bond lengths are 2.44 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 NiLa2Nd2Ni8 cuboctahedra, edges with ten NiLa2Nd2Ni8 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 Nd and eight Ni atoms to form NiNd4Ni8 cuboctahedra that share corners with sixteen NiLa2Nd2Ni8 cuboctahedra, edges with ten NiLa2Nd2Ni8 cuboctahedra, and faces with ten NiNd4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å. In the fifth Ni site, Ni is bonded to two equivalent Nd, two equivalent La, and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiLa2Nd2Ni8 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.50 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: 1758270
• Report Number(s): mp-1222868
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
La-Nd-Ni
LaNdNi10
crystal structure