Materials Data on Nb(SeI)2 by Materials Project

Abstract

Nb(SeI)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Nb(SeI)2 sheet oriented in the (0, 0, 1) direction. Nb5+ is bonded in a 8-coordinate geometry to four Se+1.50- and four equivalent I1- atoms. There are two shorter (2.64 Å) and two longer (2.66 Å) Nb–Se bond lengths. There are two shorter (3.00 Å) and two longer (3.01 Å) Nb–I bond lengths. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. I1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms.