Materials Data on Nd7(S2Cl3)3 by Materials Project

Abstract

Nd7(S2Cl3)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent Cl1- atoms. There are two shorter (2.82 Å) and two longer (2.93 Å) Nd–S bond lengths. There are two shorter (2.89 Å) and two longer (3.25 Å) Nd–Cl bond lengths. In the second Nd3+ site, Nd3+ is bonded to four S2- and three Cl1- atoms to form a mixture of distorted edge and corner-sharing NdS4Cl3 pentagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.78–2.90 Å. There are a spread of Nd–Cl bond distances ranging from 2.77–3.05 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two equivalent S2- and five Cl1- atoms. There are one shorter (2.76 Å) and one longer (2.78 Å) Nd–S bond lengths. There are a spread of Nd–Cl bond distances ranging from 2.84–3.04 Å. In the fourth Nd3+ site, Nd3+ is bonded to four S2- and three Cl1- atoms to form a mixture of distorted edge and corner-sharing NdS4Cl3 pentagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.76–2.91 Å. There are a spread of Nd–Cl bond distances ranging from 2.87–2.99 Å. There are three 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. In the third S2- site, S2- is bonded to four Nd3+ atoms to form distorted SNd4 tetrahedra that share corners with two equivalent SNd4 tetrahedra, corners with two equivalent ClNd4 tetrahedra, an edgeedge with one ClNd4 tetrahedra, and edges with three SNd4 tetrahedra. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Nd3+ atoms to form distorted ClNd4 tetrahedra that share corners with four equivalent SNd4 tetrahedra, edges with two equivalent SNd4 tetrahedra, and edges with two equivalent ClNd4 tetrahedra. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Nd3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Nd3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Nd3+ atoms.