Materials Data on La3Nd by Materials Project

Abstract

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.