Materials Data on La4Cu4SeS3O4 by Materials Project

Abstract

(LaO)4Cu4SeS3 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Cu4SeS3 sheet oriented in the (0, 0, 1) direction and one LaO sheet oriented in the (0, 0, 1) direction. In the Cu4SeS3 sheet, Cu1+ is bonded to one Se2- and three S2- atoms to form a mixture of edge and corner-sharing CuSeS3 tetrahedra. The Cu–Se bond length is 2.50 Å. All Cu–S bond lengths are 2.42 Å. Se2- is bonded in a 12-coordinate geometry to four equivalent Cu1+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. In the LaO sheet, there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.37 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.36 Å. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.37 Å. O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.