Materials Data on Li2Pr2Si3 by Materials Project

Abstract

Pr2Li2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded to three equivalent Pr and four Si atoms to form a mixture of distorted edge, corner, and face-sharing LiPr3Si4 tetrahedra. All Li–Pr bond lengths are 3.13 Å. There are a spread of Li–Si bond distances ranging from 2.62–2.72 Å. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Pr–Si bond distances ranging from 3.11–3.26 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to six equivalent Li and six Si atoms. There are four shorter (3.14 Å) and two longer (3.19 Å) Pr–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to one Li, six Pr, and two equivalent Si atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 6-coordinate geometry to six equivalent Li and three Pr atoms.