Materials Data on Nd4S3NCl3 by Materials Project

Abstract

Nd4NS3Cl3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to one N3-, three equivalent S2-, and three equivalent Cl1- atoms. The Nd–N bond length is 2.37 Å. All Nd–S bond lengths are 2.80 Å. All Nd–Cl bond lengths are 3.32 Å. In the second Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to one N3-, four equivalent S2-, and three equivalent Cl1- atoms. The Nd–N bond length is 2.29 Å. There are two shorter (2.88 Å) and two longer (3.23 Å) Nd–S bond lengths. There are one shorter (2.92 Å) and two longer (2.98 Å) Nd–Cl bond lengths. N3- is bonded in a tetrahedral geometry to four Nd3+ atoms. S2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four Nd3+ atoms.