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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nd3Sm by Materials Project

SmNd3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm is bonded to twelve equivalent Nd atoms to form SmNd12 cuboctahedra that share corners with twelve equivalent SmNd12 cuboctahedra, edges with twenty-four equivalent NdNd8Sm4 cuboctahedra, faces with six equivalent SmNd12 cuboctahedra, and faces with twelve equivalent NdNd8Sm4 cuboctahedra. All Sm–Nd bond lengths are 3.67 Å. Nd is bonded to four equivalent Sm and eight equivalent Nd atoms to form NdNd8Sm4 cuboctahedra that share corners with twelve equivalent NdNd8Sm4 cuboctahedra, edges with eight equivalent SmNd12 cuboctahedra, edges with sixteen equivalent NdNd8Sm4 cuboctahedra, faces with four equivalent SmNd12 cuboctahedra, and faces with fourteen equivalent NdNd8Sm4 cuboctahedra. All Nd–Nd bond lengths are 3.67 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Sm(GaO3)4 by Materials Project

SmNd3(GaO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.74 Å. 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 2.37–2.74 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 2.36–2.76 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 2.37–2.76 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 28–31°. There are a spread of Ga–O bond distances ranging from 2.01–2.03 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 28–30°. There are a spread of Ga–O bond distances ranging from 2.00–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sm3+, one Nd3+, and two equivalent Ga3+ atoms to form distorted corner-sharing ONdSmGa2 tetrahedra. In the second O2- site, O2- is bonded to one Sm3+, one Nd3+, and two equivalent Ga3+ atoms to form distorted corner-sharing ONdSmGa2 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 one Sm3+, two Nd3+, and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sm3+, two Nd3+, 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 one Sm3+, two Nd3+, and two Ga3+ atoms.

36 MATERIALS SCIENCE↗