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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La3Nd(GaO3)4 by Materials Project

NdLa3(GaO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm 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 2.38–2.81 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–3.04 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–3.02 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–3.03 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Ga–O bond distances ranging from 2.00–2.02 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of Ga–O bond distances ranging from 2.00–2.02 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one La3+, and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, two equivalent La3+, and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two equivalent Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two equivalent Ga3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
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(GaO3)4 by Materials Project

NdLa3(GaO3)4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Nd3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.78 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.80 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.79 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There is one shorter (1.99 Å) and five longer (2.00 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. All Ga–O bond lengths are 2.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two equivalent La3+, and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two equivalent La3+, and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Nd3+, one La3+, and two equivalent Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms.

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 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↗