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DOE OSTI2020

Materials Data on NdCrO3 by Materials Project

NdCrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd3+ is bonded to twelve equivalent O2- atoms to form NdO12 cuboctahedra that share corners with twelve equivalent NdO12 cuboctahedra, faces with six equivalent NdO12 cuboctahedra, and faces with eight equivalent CrO6 octahedra. All Nd–O bond lengths are 2.76 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 NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–O bond lengths are 1.95 Å. O2- is bonded in a distorted linear geometry to four equivalent Nd3+ and two equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdCrO4 by Materials Project

NdCrO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.43 Å) and four longer (2.52 Å) Nd–O bond lengths. Cr5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.73 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one Cr5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdCrO3 by Materials Project

NdCrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.76 Å. Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of Cr–O bond distances ranging from 2.02–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+ and two equivalent Cr3+ atoms. In the second O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Cr3+ atoms to form distorted corner-sharing ONd2Cr2 tetrahedra.

36 MATERIALS SCIENCE↗