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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La4Co3O10 by Materials Project

La4Co3O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with eight LaO12 cuboctahedra, faces with five LaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.84 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with eight LaO12 cuboctahedra, faces with five LaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.69–2.85 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.84 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.85 Å. There are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.94–2.20 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.94–2.19 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.92 Å) and four longer (1.94 Å) Co–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Co+2.67+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Co+2.67+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Co+2.67+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Co+2.67+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Co+2.67+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Co+2.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two Co+2.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Co+2.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two Co+2.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Co+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Co3O10 by Materials Project

La4Co3O10 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.80 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.82 Å. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.41–3.01 Å. In the fourth La3+ site, La3+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.38–3.03 Å. There are four inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Co–O bond distances ranging from 1.94–2.00 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Co–O bond distances ranging from 1.95–2.05 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–19°. There are a spread of Co–O bond distances ranging from 1.95–2.24 Å. In the fourth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 12–23°. There are a spread of Co–O bond distances ranging from 1.96–2.24 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Co+2.67+ atoms. In the second O2- site, O2- is bonded to four La3+ and two equivalent Co+2.67+ atoms to form distorted face-sharing OLa4Co2 octahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Co+2.67+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Co+2.67+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and two equivalent Co+2.67+ atoms. In the sixth O2- site, O2- is bonded to four La3+ and two equivalent Co+2.67+ atoms to form distorted face-sharing OLa4Co2 octahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and two equivalent Co+2.67+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Co+2.67+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Co+2.67+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Co+2.67+ atoms.

36 MATERIALS SCIENCE↗