Materials Data on La3Cu2S7 by Materials Project

Abstract

La3Cu2S7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.90–3.12 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.26 Å) Cu–S bond lengths. In the second Cu+2.50+ site, Cu+2.50+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.25 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent La3+ and one Cu+2.50+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Cu+2.50+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent La3+ and one Cu+2.50+ atom.