Materials Data on La4Fe(NiO4)3 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1678338· OSTI ID:1678338

La4Fe(NiO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.81 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.80 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. All Fe–O bond lengths are 1.97 Å. There are three inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are four shorter (2.00 Å) and two longer (2.01 Å) Ni–O bond lengths. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Ni–O bond distances ranging from 1.99–2.01 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. There are a spread of Ni–O bond distances ranging from 1.95–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Fe3+, and one Ni3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ni3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Fe3+, and one Ni3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ni3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ni3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Fe3+, and one Ni3+ 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: 1678338
• Report Number(s): mp-1223166
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-La-Ni-O
La4Fe(NiO4)3
crystal structure