Materials Data on La3B(CBr)2 by Materials Project

Dataset · Tue Jul 21 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1274919· OSTI ID:1274919

La3B(CBr)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent La+2.33+ sites. In the first La+2.33+ site, La+2.33+ is bonded to three C4- and three Br1- atoms to form a mixture of distorted edge and corner-sharing LaC3Br3 octahedra. The corner-sharing octahedra tilt angles range from 40–106°. There are one shorter (2.48 Å) and two longer (2.66 Å) La–C bond lengths. There are two shorter (3.12 Å) and one longer (3.39 Å) La–Br bond lengths. In the second La+2.33+ site, La+2.33+ is bonded to three C4- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing LaC3Br3 octahedra. The corner-sharing octahedra tilt angles range from 40–106°. There are one shorter (2.50 Å) and two longer (2.67 Å) La–C bond lengths. There are two shorter (3.19 Å) and one longer (3.43 Å) La–Br bond lengths. In the third La+2.33+ site, La+2.33+ is bonded in a 8-coordinate geometry to four C4- and four Br1- atoms. There are two shorter (2.81 Å) and two longer (2.85 Å) La–C bond lengths. There are a spread of La–Br bond distances ranging from 3.22–3.42 Å. B3+ is bonded in a bent 150 degrees geometry to two C4- atoms. There is one shorter (1.49 Å) and one longer (1.50 Å) B–C bond length. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 1-coordinate geometry to five La+2.33+ and one B3+ atom. In the second C4- site, C4- is bonded in a 1-coordinate geometry to five La+2.33+ and one B3+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five La+2.33+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five La+2.33+ 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: 1274919
• Report Number(s): mp-569072
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Br-C-La
La3B(CBr)2
crystal structure