Materials Data on NaInBr4 by Materials Project

Abstract

NaInBr4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Na–Br bond distances ranging from 2.99–3.44 Å. In3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are three shorter (2.55 Å) and one longer (2.57 Å) In–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one In3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one In3+ atom. In the third Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Na1+ and one In3+ atom. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to one Na1+ and one In3+ atom.