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All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2020

Materials Data on Nd2Cr2O5 by Materials Project

Nd2Cr2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Nd–O bond lengths are 2.60 Å. In the second Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, faces with four equivalent NdO12 cuboctahedra, and faces with eight equivalent CrO5 square pyramids. There are eight shorter (2.76 Å) and four longer (2.78 Å) Nd–O bond lengths. Cr2+ is bonded to five O2- atoms to form CrO5 square pyramids that share corners with five equivalent CrO5 square pyramids and faces with four equivalent NdO12 cuboctahedra. There is four shorter (1.97 Å) and one longer (2.01 Å) Cr–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ and two equivalent Cr2+ atoms to form a mixture of distorted face, edge, and corner-sharing ONd4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Nd3+ and two equivalent Cr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdCrO5 by Materials Project

NdCrO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.64 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.57 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.64–1.70 Å. In the second Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.65 Å) and two longer (1.69 Å) Cr–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Nd and one Cr atom. In the second O site, O is bonded in a distorted single-bond geometry to two Nd and one Cr atom. In the third O site, O is bonded in a distorted single-bond geometry to one Nd and one Cr atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one Cr atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Nd and one Cr atom. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Nd atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Nd and one Cr atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Nd atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Nd and one Cr atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one Cr atom.

36 MATERIALS SCIENCE↗