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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaCrO3 by Materials Project

LaCrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent CrO6 octahedra. All La–O bond lengths are 2.78 Å. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–O bond lengths are 1.96 Å. O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCrO3 by Materials Project

LaCrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.79 Å. Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 26°. All Cr–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Cr3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCrO3 by Materials Project

LaCrO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.39 Å) and six longer (2.80 Å) La–O bond lengths. Cr3+ is bonded to six equivalent O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 24°. All Cr–O bond lengths are 2.02 Å. O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2CrO6 by Materials Project

La2CrO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.79 Å. Cr6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Cr–O bond lengths are 1.84 Å. O2- is bonded in a 1-coordinate geometry to three equivalent La3+ and one Cr6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Cr2O5 by Materials Project

La2Cr2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.96 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent CrO6 octahedra and corners with two equivalent CrO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 20°. There are four shorter (2.03 Å) and two longer (2.04 Å) Cr–O bond lengths. In the second Cr2+ site, Cr2+ is bonded to four O2- atoms to form CrO4 trigonal pyramids that share corners with two equivalent CrO6 octahedra and corners with two equivalent CrO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 28°. There are a spread of Cr–O bond distances ranging from 2.05–2.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent La3+ and two equivalent Cr2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Cr2+ atoms. In the third O2- site, O2- is bonded to two equivalent La3+ and two equivalent Cr2+ atoms to form corner-sharing OLa2Cr2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCrO4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2CrO6 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗