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

DOE OSTI2020

Materials Data on Li2NdAs2 by Materials Project

Li2NdAs2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent As+2.50- atoms to form LiAs4 tetrahedra that share corners with six equivalent NdAs6 octahedra, corners with six equivalent LiAs4 tetrahedra, edges with three equivalent NdAs6 octahedra, and edges with three equivalent LiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–55°. There are three shorter (2.64 Å) and one longer (2.67 Å) Li–As bond lengths. Nd3+ is bonded to six equivalent As+2.50- atoms to form NdAs6 octahedra that share corners with twelve equivalent LiAs4 tetrahedra, edges with six equivalent NdAs6 octahedra, and edges with six equivalent LiAs4 tetrahedra. All Nd–As bond lengths are 3.01 Å. As+2.50- is bonded to four equivalent Li1+ and three equivalent Nd3+ atoms to form a mixture of distorted corner and edge-sharing AsLi4Nd3 pentagonal bipyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3NdAs2 by Materials Project

Li3NdAs2 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 As3- atoms to form LiAs6 octahedra that share corners with twelve equivalent NdAs6 octahedra, corners with six equivalent LiAs4 tetrahedra, edges with six equivalent LiAs6 octahedra, faces with two equivalent NdAs6 octahedra, and faces with six equivalent LiAs4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. All Li–As bond lengths are 3.01 Å. In the second Li1+ site, Li1+ is bonded to four equivalent As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent LiAs6 octahedra, corners with six equivalent NdAs6 octahedra, corners with six equivalent LiAs4 tetrahedra, edges with three equivalent NdAs6 octahedra, edges with three equivalent LiAs4 tetrahedra, and faces with three equivalent LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 20–54°. There are three shorter (2.58 Å) and one longer (2.69 Å) Li–As bond lengths. Nd3+ is bonded to six equivalent As3- atoms to form NdAs6 octahedra that share corners with twelve equivalent LiAs6 octahedra, corners with twelve equivalent LiAs4 tetrahedra, edges with six equivalent NdAs6 octahedra, edges with six equivalent LiAs4 tetrahedra, and faces with two equivalent LiAs6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Nd–As bond lengths are 3.07 Å. As3- is bonded in a 10-coordinate geometry to seven Li1+ and three equivalent Nd3+ atoms.

36 MATERIALS SCIENCE↗