Materials Data on NdBS3 by Materials Project

Abstract

NdBS3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Nd–S bond distances ranging from 2.90–3.37 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is one shorter (1.81 Å) and two longer (1.82 Å) B–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three equivalent Nd3+ and one B3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Nd3+ and one B3+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Nd3+ and one B3+ atom.