Materials Data on Nd4S4Cl2O by Materials Project

Abstract

Nd4S4OCl2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to five S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of Nd–S bond distances ranging from 2.79–3.15 Å. The Nd–O bond length is 2.33 Å. Both Nd–Cl bond lengths are 2.91 Å. In the second Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to five S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of Nd–S bond distances ranging from 2.82–3.33 Å. The Nd–O bond length is 2.35 Å. There are one shorter (2.90 Å) and one longer (2.93 Å) Nd–Cl bond lengths. In the third Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to four S2- and one O2- atom. There are a spread of Nd–S bond distances ranging from 2.79–3.03 Å. The Nd–O bond length is 2.39 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to five Nd3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Nd3+ atoms. O2- is bonded in a tetrahedral geometry to four Nd3+ atoms. Cl1- is bonded in a 3-coordinate geometry to three Nd3+ atoms.