Materials Data on La4S4Cl2O by Materials Project

Abstract

La4S4OCl2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to four S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of La–S bond distances ranging from 2.85–3.14 Å. The La–O bond length is 2.47 Å. Both La–Cl bond lengths are 3.35 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to five S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of La–S bond distances ranging from 2.83–3.20 Å. The La–O bond length is 2.35 Å. Both La–Cl bond lengths are 2.94 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to five S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of La–S bond distances ranging from 2.86–3.39 Å. The La–O bond length is 2.40 Å. There are one shorter (2.97 Å) and one longer (3.01 Å) La–Cl bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to five La3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ atoms. O2- is bonded in a tetrahedral geometry to four La3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms.