Materials Data on LiEuAsS3 by Materials Project

Abstract

LiEuAsS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with three equivalent EuS7 pentagonal bipyramids, corners with four equivalent LiS5 trigonal bipyramids, and edges with four equivalent EuS7 pentagonal bipyramids. There are a spread of Li–S bond distances ranging from 2.50–3.14 Å. Eu2+ is bonded to seven S2- atoms to form distorted EuS7 pentagonal bipyramids that share corners with four equivalent EuS7 pentagonal bipyramids, corners with three equivalent LiS5 trigonal bipyramids, edges with three equivalent EuS7 pentagonal bipyramids, and edges with four equivalent LiS5 trigonal bipyramids. There are a spread of Eu–S bond distances ranging from 2.95–3.14 Å. As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.31 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+, two equivalent Eu2+, and one As3+ atom to form distorted SLi2Eu2As trigonal bipyramids that share corners with seven SLi2Eu2As trigonal bipyramids and edges with three SLiEu3As trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two equivalent Eu2+, and one As3+ atom. In the third S2- site, S2- is bonded to one Li1+, three equivalent Eu2+, and one As3+ atom to form a mixture of distorted edge and corner-sharing SLiEu3As trigonal bipyramids.