Materials Data on La4(GeS4)3 by Materials Project

Abstract

La4(GeS4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.89–3.12 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.42 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.23 Å) and one longer (2.27 Å) Ge–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three La3+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SLa3Ge tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three La3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Ge4+ atom.