Materials Data on FeBr4N by Materials Project

Abstract

FeNBr4 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two FeNBr4 ribbons oriented in the (1, 0, 1) direction. Fe3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Fe–Br bond distances ranging from 2.29–2.55 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a water-like geometry to two equivalent Br1- atoms. Both N–Br bond lengths are 1.90 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two equivalent Br1- atoms. Both N–Br bond lengths are 1.90 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Fe3+ and one N1+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Fe3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Fe3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one N1+ atom.