Materials Data on NaAs4BrO6 by Materials Project

Abstract

NaAs4O6Br crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NaAs4O6Br sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 9-coordinate geometry to eight O2- and one Br1- atom. There are a spread of Na–O bond distances ranging from 2.57–2.80 Å. The Na–Br bond length is 3.25 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.83 Å) and two longer (1.85 Å) As–O bond length. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.82 Å) and two longer (1.86 Å) As–O bond length. In the third As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.85 Å) and one longer (1.87 Å) As–O bond length. In the fourth As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.81 Å) and two longer (1.84 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two As3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two As3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two As3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. Br1- is bonded in a 1-coordinate geometry to one Na1+ atom.