Materials Data on Nd3S2Cl5 by Materials Project

Abstract

Nd3S2Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two equivalent S2- and five Cl1- atoms. There are one shorter (2.80 Å) and one longer (2.81 Å) Nd–S bond lengths. There are a spread of Nd–Cl bond distances ranging from 2.83–3.01 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two equivalent S2- and five Cl1- atoms. There are one shorter (2.77 Å) and one longer (2.81 Å) Nd–S bond lengths. There are a spread of Nd–Cl bond distances ranging from 2.82–3.03 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four S2- and four Cl1- atoms. There are a spread of Nd–S bond distances ranging from 2.85–2.90 Å. There are a spread of Nd–Cl bond distances ranging from 2.85–3.21 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Nd3+ atoms to form a mixture of distorted edge and corner-sharing SNd4 tetrahedra. In the second S2- site, S2- is bonded to four Nd3+ atoms to form a mixture of distorted edge and corner-sharing SNd4 tetrahedra. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nd3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nd3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Nd3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nd3+ atoms.