Materials Data on Li2Nd2Si3 by Materials Project

Abstract

Nd2Li2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded to three equivalent Nd and four Si atoms to form a mixture of distorted edge, face, and corner-sharing LiNd3Si4 tetrahedra. There are two shorter (3.11 Å) and one longer (3.12 Å) Li–Nd bond lengths. There are a spread of Li–Si bond distances ranging from 2.59–2.72 Å. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to six equivalent Li and six Si atoms. There are four shorter (3.12 Å) and two longer (3.16 Å) Nd–Si bond lengths. In the second Nd site, Nd is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Nd–Si bond distances ranging from 3.11–3.23 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to six equivalent Li and three Nd atoms. In the second Si site, Si is bonded in a 1-coordinate geometry to one Li, six Nd, and two equivalent Si atoms. There are one shorter (2.38 Å) and one longer (2.39 Å) Si–Si bond lengths.