Results for “Li-Nd-Sb” | Engineering Papers

DOE OSTI2020

Materials Data on Li2NdSb2 by Materials Project

Li2NdSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Sb+2.50- atoms. There are one shorter (2.54 Å) and four longer (2.67 Å) Li–Sb bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of edge and corner-sharing LiSb4 tetrahedra. All Li–Sb bond lengths are 2.83 Å. Nd3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.44 Å) and four longer (3.52 Å) Nd–Sb bond lengths. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 1-coordinate geometry to five Li1+ and four equivalent Nd3+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded to four equivalent Li1+ and four equivalent Nd3+ atoms to form a mixture of distorted edge and face-sharing SbLi4Nd4 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3NdSb2 by Materials Project

Li3NdSb2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent Sb3- atoms to form LiSb6 octahedra that share corners with twelve equivalent NdSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two equivalent NdSb6 octahedra, and faces with six equivalent LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. All Li–Sb bond lengths are 3.22 Å. In the second Li1+ site, Li1+ is bonded to four equivalent Sb3- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six equivalent NdSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent NdSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 20–55°. There are three shorter (2.76 Å) and one longer (2.89 Å) Li–Sb bond lengths. Nd3+ is bonded to six equivalent Sb3- atoms to form NdSb6 octahedra that share corners with twelve equivalent LiSb6 octahedra, corners with twelve equivalent LiSb4 tetrahedra, edges with six equivalent NdSb6 octahedra, edges with six equivalent LiSb4 tetrahedra, and faces with two equivalent LiSb6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Nd–Sb bond lengths are 3.25 Å. Sb3- is bonded in a 10-coordinate geometry to seven Li1+ and three equivalent Nd3+ atoms.

36 MATERIALS SCIENCE↗