Materials Data on La4Fe(CoO4)3 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1677181· OSTI ID:1677181

La4Fe(CoO4)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 2.42–2.80 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 2.41–2.85 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Fe–O bond distances ranging from 1.98–2.03 Å. There are three inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. There is four shorter (1.93 Å) and two longer (2.06 Å) Co–O bond length. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are four shorter (2.02 Å) and two longer (2.05 Å) Co–O bond lengths. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. There are a spread of Co–O bond distances ranging from 1.92–1.95 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 Co3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Co3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Fe3+, and one Co3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Co3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Co3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Fe3+, and one Co3+ 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: 1677181
• Report Number(s): mp-1223109
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Fe-La-O
La4Fe(CoO4)3
crystal structure