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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La2Fe2O5 by Materials Project

La2Fe2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.88 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Fe–O bond distances ranging from 2.05–2.29 Å. In the second Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Fe–O bond distances ranging from 1.96–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Fe2+ atoms. In the second O2- site, O2- is bonded to two equivalent La3+ and two Fe2+ atoms to form distorted corner-sharing OLa2Fe2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent La3+ and two equivalent Fe2+ atoms to form corner-sharing OLa2Fe2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Fe2O5 by Materials Project

La2Fe2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.76 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.64 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.18 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Fe2+ atoms. In the second O2- site, O2- is bonded to three La3+ and two equivalent Fe2+ atoms to form distorted corner-sharing OLa3Fe2 trigonal bipyramids. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent La3+ and two Fe2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Fe2+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent La3+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Fe2O5 by Materials Project

La2Fe2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.63 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.21–3.02 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.14 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.11 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and two equivalent Fe2+ atoms to form distorted corner-sharing OLa3Fe2 square pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Fe2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Fe2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Fe2+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗