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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaNd3 by Materials Project

Nd3La is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded to eight equivalent Nd and four equivalent La atoms to form NdLa4Nd8 cuboctahedra that share corners with four equivalent LaNd12 cuboctahedra, corners with fourteen equivalent NdLa4Nd8 cuboctahedra, edges with six equivalent LaNd12 cuboctahedra, edges with twelve equivalent NdLa4Nd8 cuboctahedra, faces with four equivalent LaNd12 cuboctahedra, and faces with sixteen equivalent NdLa4Nd8 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.69–3.74 Å. There are two shorter (3.70 Å) and two longer (3.72 Å) Nd–La bond lengths. La is bonded to twelve equivalent Nd atoms to form LaNd12 cuboctahedra that share corners with six equivalent LaNd12 cuboctahedra, corners with twelve equivalent NdLa4Nd8 cuboctahedra, edges with eighteen equivalent NdLa4Nd8 cuboctahedra, faces with eight equivalent LaNd12 cuboctahedra, and faces with twelve equivalent NdLa4Nd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaNd3 by Materials Project

Nd3La is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to eight Nd and four equivalent La atoms to form NdLa4Nd8 cuboctahedra that share corners with twelve equivalent NdLa4Nd8 cuboctahedra, edges with eight equivalent LaNd12 cuboctahedra, edges with sixteen NdLa4Nd8 cuboctahedra, faces with four equivalent LaNd12 cuboctahedra, and faces with fourteen NdLa4Nd8 cuboctahedra. There are four shorter (3.70 Å) and four longer (3.72 Å) Nd–Nd bond lengths. All Nd–La bond lengths are 3.72 Å. In the second Nd site, Nd is bonded to eight equivalent Nd and four equivalent La atoms to form NdLa4Nd8 cuboctahedra that share corners with four equivalent NdLa4Nd8 cuboctahedra, corners with eight equivalent LaNd12 cuboctahedra, edges with twenty-four NdLa4Nd8 cuboctahedra, faces with six equivalent LaNd12 cuboctahedra, and faces with twelve NdLa4Nd8 cuboctahedra. All Nd–La bond lengths are 3.70 Å. La is bonded to twelve Nd atoms to form LaNd12 cuboctahedra that share corners with four equivalent LaNd12 cuboctahedra, corners with eight equivalent NdLa4Nd8 cuboctahedra, edges with eight equivalent LaNd12 cuboctahedra, edges with sixteen equivalent NdLa4Nd8 cuboctahedra, faces with four equivalent LaNd12 cuboctahedra, and faces with fourteen NdLa4Nd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaNd3 by Materials Project

Nd3La is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd is bonded to eight equivalent Nd and four equivalent La atoms to form NdLa4Nd8 cuboctahedra that share corners with twelve equivalent NdLa4Nd8 cuboctahedra, edges with eight equivalent LaNd12 cuboctahedra, edges with sixteen equivalent NdLa4Nd8 cuboctahedra, faces with four equivalent LaNd12 cuboctahedra, and faces with fourteen equivalent NdLa4Nd8 cuboctahedra. All Nd–Nd bond lengths are 3.72 Å. All Nd–La bond lengths are 3.72 Å. La is bonded to twelve equivalent Nd atoms to form LaNd12 cuboctahedra that share corners with twelve equivalent LaNd12 cuboctahedra, edges with twenty-four equivalent NdLa4Nd8 cuboctahedra, faces with six equivalent LaNd12 cuboctahedra, and faces with twelve equivalent NdLa4Nd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaNd3(GaO3)4 by Materials Project

Nd3La(GaO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first 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 2.37–2.76 Å. 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 2.37–2.73 Å. In the third 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 2.37–2.72 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.77 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 25–29°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 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 26–29°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 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 to one Nd3+, one La3+, and two equivalent Ga3+ atoms to form distorted corner-sharing OLaNdGa2 tetrahedra. In the third O2- site, O2- is bonded to two Nd3+ and two equivalent Ga3+ atoms to form distorted corner-sharing ONd2Ga2 tetrahedra. In the fourth O2- site, O2- is bonded to two Nd3+ and two equivalent Ga3+ atoms to form distorted corner-sharing ONd2Ga2 tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Nd3+, one La3+, and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Nd3+, one La3+, and two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Nd3+, one La3+, and two Ga3+ atoms.

36 MATERIALS SCIENCE↗