Materials Data on Nb(SCl)2 by Materials Project

Abstract

NbS2Cl2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one NbS2Cl2 sheet oriented in the (0, 0, 1) direction. Nb5+ is bonded in a 8-coordinate geometry to four S+1.50- and four equivalent Cl1- atoms. There are two shorter (2.50 Å) and two longer (2.51 Å) Nb–S bond lengths. There are two shorter (2.59 Å) and two longer (2.64 Å) Nb–Cl bond lengths. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 5-coordinate geometry to two equivalent Nb5+ atoms. In the second S+1.50- site, S+1.50- is bonded in a 10-coordinate geometry to two equivalent Nb5+ atoms. Cl1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms.