Materials Data on Li4Re6S11 by Materials Project

Abstract

Li4Re6S11 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.37–3.13 Å. In the second Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 square pyramids that share corners with seven ReS5 square pyramids, an edgeedge with one LiS5 square pyramid, edges with two equivalent ReS5 square pyramids, and a faceface with one ReS5 square pyramid. There are a spread of Li–S bond distances ranging from 2.46–2.73 Å. There are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one LiS5 square pyramid, a cornercorner with one ReS5 square pyramid, edges with two equivalent LiS5 square pyramids, and edges with four ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.39–2.49 Å. In the second Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one ReS5 square pyramid, corners with four equivalent LiS5 square pyramids, and edges with four ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.38–2.52 Å. In the third Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one ReS5 square pyramid, corners with two equivalent LiS5 square pyramids, edges with four ReS5 square pyramids, and a faceface with one LiS5 square pyramid. There are a spread of Re–S bond distances ranging from 2.42–2.47 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Re3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Li1+ and two Re3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Li1+ and three Re3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two Li1+ and three Re3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Li1+ and three Re3+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Re3+ atoms.