Materials Data on Nd3S2Br5 by Materials Project

Abstract

Nd3S2Br5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two equivalent S2- and five Br1- atoms. There are one shorter (2.81 Å) and one longer (2.82 Å) Nd–S bond lengths. There are a spread of Nd–Br bond distances ranging from 2.97–3.26 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four equivalent S2- and four Br1- atoms. All Nd–S bond lengths are 2.87 Å. There are a spread of Nd–Br bond distances ranging from 3.04–3.33 Å. S2- is bonded to four Nd3+ atoms to form a mixture of distorted edge and corner-sharing SNd4 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nd3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Nd3+ atoms.