Materials Data on La4S3NCl3 by Materials Project

Abstract

La4NS3Cl3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to one N3-, four equivalent S2-, and three equivalent Cl1- atoms. The La–N bond length is 2.31 Å. There are two shorter (2.94 Å) and two longer (3.26 Å) La–S bond lengths. There are one shorter (2.98 Å) and two longer (3.01 Å) La–Cl bond lengths. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to one N3-, three equivalent S2-, and three equivalent Cl1- atoms. The La–N bond length is 2.43 Å. All La–S bond lengths are 2.88 Å. All La–Cl bond lengths are 3.34 Å. N3- is bonded in a tetrahedral geometry to four La3+ atoms. S2- is bonded in a 5-coordinate geometry to five La3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms.