Materials Data on La3CuS3O2 by Materials Project

Abstract

La3CuO2S3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two La3CuO2S3 sheets oriented in the (0, 1, 0) direction. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted single-bond geometry to three equivalent S2- and one O2- atom. There are two shorter (2.92 Å) and one longer (3.10 Å) La–S bond lengths. The La–O bond length is 2.34 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to one S2- and three O2- atoms. The La–S bond length is 2.94 Å. There are one shorter (2.31 Å) and two longer (2.40 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.52 Å. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.38 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Cu1+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Cu1+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra.