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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La3Nd(CuO4)2 by Materials Project

NdLa3(CuO4)2 crystallizes in the monoclinic Cm 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 2.32–2.75 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.76 Å. In the second La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.76 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.76 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Cu–O bond distances ranging from 1.92–2.50 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Cu–O bond distances ranging from 1.92–2.46 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Nd3+, three La3+, and two Cu2+ atoms to form distorted face-sharing OLa3NdCu2 octahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to one Nd3+, three La3+, and two Cu2+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, three La3+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Nd3+, two La3+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, three La3+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Nd by Materials Project

NdLa3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd is bonded to twelve La atoms to form NdLa12 cuboctahedra that share corners with four equivalent NdLa12 cuboctahedra, corners with eight equivalent LaLa8Nd4 cuboctahedra, edges with eight equivalent NdLa12 cuboctahedra, edges with sixteen equivalent LaLa8Nd4 cuboctahedra, faces with four equivalent NdLa12 cuboctahedra, and faces with fourteen LaLa8Nd4 cuboctahedra. There are four shorter (3.72 Å) and eight longer (3.74 Å) Nd–La bond lengths. There are two inequivalent La sites. In the first La site, La is bonded to four equivalent Nd and eight La atoms to form LaLa8Nd4 cuboctahedra that share corners with twelve equivalent LaLa8Nd4 cuboctahedra, edges with eight equivalent NdLa12 cuboctahedra, edges with sixteen LaLa8Nd4 cuboctahedra, faces with four equivalent NdLa12 cuboctahedra, and faces with fourteen LaLa8Nd4 cuboctahedra. There are four shorter (3.72 Å) and four longer (3.74 Å) La–La bond lengths. In the second La site, La is bonded to four equivalent Nd and eight equivalent La atoms to form LaLa8Nd4 cuboctahedra that share corners with four equivalent LaLa8Nd4 cuboctahedra, corners with eight equivalent NdLa12 cuboctahedra, edges with twenty-four LaLa8Nd4 cuboctahedra, faces with six equivalent NdLa12 cuboctahedra, and faces with twelve LaLa8Nd4 cuboctahedra.

36 MATERIALS SCIENCE↗