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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 LaNdCuO4 by Materials Project

LaNdCuO4 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.72 Å) Nd–O bond lengths. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.76 Å) La–O bond lengths. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent La3+ atoms to form OLa2Nd2 tetrahedra that share corners with twelve equivalent OLa2Nd2Cu2 octahedra, corners with four equivalent OLa2Nd2 tetrahedra, edges with two equivalent OLa2Nd2Cu2 octahedra, and edges with four equivalent OLa2Nd2 tetrahedra. The corner-sharing octahedra tilt angles range from 11–69°. In the second O2- site, O2- is bonded to two equivalent Nd3+, two equivalent La3+, and two equivalent Cu2+ atoms to form distorted OLa2Nd2Cu2 octahedra that share corners with two equivalent OLa2Nd2Cu2 octahedra, corners with twelve equivalent OLa2Nd2 tetrahedra, edges with two equivalent OLa2Nd2Cu2 octahedra, edges with two equivalent OLa2Nd2 tetrahedra, and faces with four equivalent OLa2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaNdCuO4 by Materials Project

LaNdCuO4 crystallizes in the monoclinic C2/m 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 2.31–2.75 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–3.03 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 octahedral tilt angles are 7°. There are four shorter (1.90 Å) and two longer (2.43 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are four shorter (1.91 Å) and two longer (2.41 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+, two equivalent La3+, and two Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OLa2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Nd3+, two equivalent La3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, three equivalent La3+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Nd(CuO4)2 by Materials Project

NdLa3(CuO4)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.74 Å) Nd–O bond lengths. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.75 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.76 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.76 Å) La–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.00 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent La3+ atoms to form OLa2Nd2 tetrahedra that share corners with twelve OLa2Nd2Cu2 octahedra, corners with four equivalent OLa2Nd2 tetrahedra, edges with two OLa2Nd2Cu2 octahedra, and edges with four equivalent OLa2Nd2 tetrahedra. The corner-sharing octahedra tilt angles range from 11–69°. In the second O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with twelve OLa2Nd2Cu2 octahedra, corners with four equivalent OLa4 tetrahedra, edges with two OLa2Nd2Cu2 octahedra, and edges with four equivalent OLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–68°. In the third O2- site, O2- is bonded to two equivalent Nd3+, two equivalent La3+, and two equivalent Cu2+ atoms to form distorted OLa2Nd2Cu2 octahedra that share corners with two equivalent OLa2Nd2Cu2 octahedra, corners with twelve OLa2Nd2 tetrahedra, edges with two equivalent OLa2Nd2Cu2 octahedra, edges with two OLa2Nd2 tetrahedra, and faces with four equivalent OLa2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth O2- site, O2- is bonded to four La3+ and two equivalent Cu2+ atoms to form distorted OLa4Cu2 octahedra that share corners with two equivalent OLa4Cu2 octahedra, corners with twelve OLa2Nd2 tetrahedra, edges with two equivalent OLa4Cu2 octahedra, edges with two OLa2Nd2 tetrahedra, and faces with four equivalent OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaNdCuO4 by Materials Project

LaNdCuO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.75 Å. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.75 Å. Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cu–O bond distances ranging from 1.90–2.43 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Nd3+, four equivalent La3+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Nd3+, one La3+, and one Cu2+ atom. In the third O2- site, O2- is bonded to two equivalent Nd3+, two equivalent La3+, and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OLa2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗