Materials Data on La3Si3Cl2 by Materials Project

Abstract

La3Si3Cl2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent La2+ sites. In the first La2+ site, La2+ is bonded in a 8-coordinate geometry to four Si+1.33- and four Cl1- atoms. There are two shorter (3.08 Å) and two longer (3.13 Å) La–Si bond lengths. There are a spread of La–Cl bond distances ranging from 2.89–3.04 Å. In the second La2+ site, La2+ is bonded in a 9-coordinate geometry to six Si+1.33- and three equivalent Cl1- atoms. There are a spread of La–Si bond distances ranging from 3.10–3.31 Å. There are two shorter (3.08 Å) and one longer (3.20 Å) La–Cl bond lengths. In the third La2+ site, La2+ is bonded in a 1-coordinate geometry to eight Si+1.33- and one Cl1- atom. There are a spread of La–Si bond distances ranging from 3.14–3.19 Å. The La–Cl bond length is 3.02 Å. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six La2+ and two Si+1.33- atoms. There are one shorter (2.40 Å) and one longer (2.44 Å) Si–Si bond lengths. In the second Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six La2+ and two Si+1.33- atoms. The Si–Si bond length is 2.42 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six La2+ and two Si+1.33- atoms. The Si–Si bond length is 2.39 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La2+ atoms. In the second Cl1- site, Cl1- is bonded to four La2+ atoms to form a mixture of distorted edge and corner-sharing ClLa4 tetrahedra.