Materials Data on Nb(SeBr)2 by Materials Project

Abstract

NbSe2Br2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NbSe2Br2 sheet oriented in the (0, 0, 1) direction. Nb5+ is bonded in a 8-coordinate geometry to four Se+1.50- and four Br1- atoms. There are two shorter (2.63 Å) and two longer (2.66 Å) Nb–Se bond lengths. There are a spread of Nb–Br bond distances ranging from 2.78–2.82 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 10-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. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms.