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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaNdCrO4 by Materials Project

NdCaCrO4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.77 Å. Nd3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.76 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are four shorter (1.98 Å) and two longer (2.06 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are four shorter (1.97 Å) and two longer (2.06 Å) Cr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Nd3+, and one Cr3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, three equivalent Nd3+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, two equivalent Nd3+, and two Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaNd3Cr4O16 by Materials Project

CaNd3Cr4O16 is Zircon-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.55 Å) Ca–O bond lengths. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.51 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.50 Å. There are three inequivalent Cr+5.25+ sites. In the first Cr+5.25+ site, Cr+5.25+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.74 Å) Cr–O bond length. In the second Cr+5.25+ site, Cr+5.25+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.72 Å. In the third Cr+5.25+ site, Cr+5.25+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Cr+5.25+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Nd3+, and one Cr+5.25+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Cr+5.25+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Nd3+, and one Cr+5.25+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaNdCrO4 by Materials Project

NdCaCrO4 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.77 Å. Nd3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.75 Å. Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Cr–O bond distances ranging from 1.97–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, two equivalent Nd3+, and two equivalent Cr3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, two equivalent Nd3+, and one Cr3+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Nd3+, and one Cr3+ atom to form distorted corner-sharing OCa2Nd2Cr square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaNdCrO4 by Materials Project

NdCaCrO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.76 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.76 Å. Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Cr–O bond distances ranging from 1.94–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Nd3+, and two equivalent Cr3+ atoms to form distorted OCa2Nd2Cr2 octahedra that share corners with fourteen OCaNd4Cr octahedra, edges with two equivalent OCa2Nd2Cr2 octahedra, and faces with eight OCaNd4Cr octahedra. The corner-sharing octahedra tilt angles range from 7–53°. In the second O2- site, O2- is bonded to one Ca2+, four equivalent Nd3+, and one Cr3+ atom to form distorted OCaNd4Cr octahedra that share corners with seventeen OCaNd4Cr octahedra, edges with eight OCaNd4Cr octahedra, and faces with four equivalent OCa2Nd2Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third O2- site, O2- is bonded to four equivalent Ca2+, one Nd3+, and one Cr3+ atom to form distorted OCa4NdCr octahedra that share corners with seventeen OCaNd4Cr octahedra, edges with eight OCaNd4Cr octahedra, and faces with four equivalent OCa2Nd2Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°.

36 MATERIALS SCIENCE↗