Materials Data on La3Ni13B2 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1717031· OSTI ID:1717031

La3Ni13B2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twelve Ni and six equivalent B atoms. There are eight shorter (2.92 Å) and four longer (2.93 Å) La–Ni bond lengths. There are four shorter (2.92 Å) and two longer (2.93 Å) La–B bond lengths. In the second La site, La is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of La–Ni bond distances ranging from 2.92–3.35 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent La and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiLa4Ni8 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.53 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four equivalent La and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiLa4Ni8 cuboctahedra. There are four shorter (2.51 Å) and two longer (2.54 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and six Ni atoms. All Ni–Ni bond lengths are 2.52 Å. In the fourth Ni site, Ni is bonded in a distorted L-shaped geometry to four La, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.06 Å. In the fifth Ni site, Ni is bonded in a distorted L-shaped geometry to four La, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.07 Å. B is bonded in a 6-coordinate geometry to three equivalent La and six 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: 1717031
• Report Number(s): mp-1190121
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-La-Ni
La3Ni13B2
crystal structure