Materials Data on Li2NdSb2 by Materials Project

Abstract

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.